N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine

C52H114N6 — CID 158043434

IUPACN,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
SMILESCC(C)CC(C)NC1CCCCC1NCC(C)C(C)C.CC(C)CC(C)NCCCCCCNC(C)CC(C)C.CC(C)CC(C)NCCCCNC(C)CC(C)C
InChIInChI=1S/C18H38N2.C18H40N2.C16H36N2/c1-13(2)11-16(6)20-18-10-8-7-9-17(18)19-12-15(5)14(3)4;1-15(2)13-17(5)19-11-9-7-8-10-12-20-18(6)14-16(3)4;1-13(2)11-15(5)17-9-7-8-10-18-16(6)12-14(3)4/h13-20H,7-12H2,1-6H3;15-20H,7-14H2,1-6H3;13-18H,7-12H2,1-6H3
InChIKeyFIPYGVVORZVHKD-UHFFFAOYSA-N
MW823.53 g/mol
LogP12.61
Rot. Bonds32

About N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine

N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine (PubChem CID 158043434) has the molecular formula C52H114N6 and a molecular weight of 823.53 g/mol. Its IUPAC name is N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
PubChem CID158043434
Molecular FormulaC52H114N6
Molecular Weight823.53 g/mol
Exact Mass822.91
IUPAC NameN,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
SMILESCC(C)CC(C)NC1CCCCC1NCC(C)C(C)C.CC(C)CC(C)NCCCCCCNC(C)CC(C)C.CC(C)CC(C)NCCCCNC(C)CC(C)C
InChIInChI=1S/C18H38N2.C18H40N2.C16H36N2/c1-13(2)11-16(6)20-18-10-8-7-9-17(18)19-12-15(5)14(3)4;1-15(2)13-17(5)19-11-9-7-8-10-12-20-18(6)14-16(3)4;1-13(2)11-15(5)17-9-7-8-10-18-16(6)12-14(3)4/h13-20H,7-12H2,1-6H3;15-20H,7-14H2,1-6H3;13-18H,7-12H2,1-6H3
InChIKeyFIPYGVVORZVHKD-UHFFFAOYSA-N
XLogP12.61
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.53
LogP ≤ 512.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
CID 20674175
cis-(1R,2S)-2-[[(2S)-4-methylpentan-2-yl]amino]cyclohexan-1-ol
CID 124710665
2-ethyl-N-(4-methylpentan-2-yl)cyclohexan-1-amine
CID 21355496
trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride
CID 139240197
trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
CID 102435304
N-[(2S)-2,3-dimethylbutyl]cyclopentanamine
CID 59085010
5-methyl-N-(4-methylpentan-2-yl)hexan-1-amine
CID 115324441
N-(4-methylpentan-2-yl)cyclohexanamine
CID 21355503
trans-(1R,2R)-1-N,2-N-bis[(2S)-2-amino-3-methylbutyl]cyclohexane-1,2-diamine
CID 11637771
2,4-dimethyl-N-(4-methylpentan-2-yl)cyclohexan-1-amine
CID 63994492
trans-(1R,2R)-2-N-[(2R)-2-[[(1R,2R)-2-aminocyclohexyl]amino]propyl]cyclohexane-1,2-diamine
CID 69355597
2-(4-methylpentan-2-ylamino)cyclopentane-1-carboxamide
CID 104587488

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine?
The IUPAC name of N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine (CID 158043434) is N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine?
The canonical SMILES for N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine is CC(C)CC(C)NC1CCCCC1NCC(C)C(C)C.CC(C)CC(C)NCCCCCCNC(C)CC(C)C.CC(C)CC(C)NCCCCNC(C)CC(C)C.
What is the InChIKey of N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine?
The InChIKey is FIPYGVVORZVHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2.C18H40N2.C16H36N2/c1-13(2)11-16(6)20-18-10-8-7-9-17(18)19-12-15(5)14(3)4;1-15(2)13-17(5)19-11-9-7-8-10-12-20-18(6)14-16(3)4;1-13(2)11-15(5)17-9-7-8-10-18-16(6)12-14(3)4/h13-20H,7-12H2,1-6H3;15-20H,7-14H2,1-6H3;13-18H,7-12H2,1-6H3.
What are the key properties of N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine?
N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine has a molecular weight of 823.53 g/mol, XLogP of 12.61, 32 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-methylpentan-2-yl)butane-1,4-diamine;N,N'-bis(4-methylpentan-2-yl)hexane-1,6-diamine;1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 158043434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).