N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine

C31H62N2 — CID 22251678

IUPACN,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine
SMILESCC(C)(C)C1CCCC(C(C)(C)C)C1NCCCNC1C(C(C)(C)C)CCCC1C(C)(C)C
InChIInChI=1S/C31H62N2/c1-28(2,3)22-16-13-17-23(29(4,5)6)26(22)32-20-15-21-33-27-24(30(7,8)9)18-14-19-25(27)31(10,11)12/h22-27,32-33H,13-21H2,1-12H3
InChIKeyMFEYXJHANDXPEO-UHFFFAOYSA-N
MW462.85 g/mol
LogP8.31
Rot. Bonds6

About N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine

N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine (PubChem CID 22251678) has the molecular formula C31H62N2 and a molecular weight of 462.85 g/mol. Its IUPAC name is N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine
PubChem CID22251678
Molecular FormulaC31H62N2
Molecular Weight462.85 g/mol
Exact Mass462.49
IUPAC NameN,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine
SMILESCC(C)(C)C1CCCC(C(C)(C)C)C1NCCCNC1C(C(C)(C)C)CCCC1C(C)(C)C
InChIInChI=1S/C31H62N2/c1-28(2,3)22-16-13-17-23(29(4,5)6)26(22)32-20-15-21-33-27-24(30(7,8)9)18-14-19-25(27)31(10,11)12/h22-27,32-33H,13-21H2,1-12H3
InChIKeyMFEYXJHANDXPEO-UHFFFAOYSA-N
XLogP8.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.85
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-N-[[4-[[(2,6-ditert-butylcyclohexyl)amino]methyl]phenyl]methyl]cyclohexan-1-amine
CID 22251758
cis-(1R,2R)-2-tert-butyl-N-(3-methoxypropyl)cyclohexan-1-amine
CID 28673271
2-tert-butyl-N-octylcyclohexan-1-amine
CID 60663873
3-(2-tert-butylcyclopentyl)-N-methylpropan-1-amine
CID 84733552
5-[(2-tert-butylcyclohexyl)amino]pentan-2-ol
CID 107270228
N-[(2-tert-butylcyclopentyl)methyl]cyclopropanamine
CID 81034695
2-[(2-tert-butylcyclohexyl)amino]ethanol
CID 43085233
(1R)-1-tert-butyl-2-methylcyclopentane
CID 59875251
(2-tert-butylcyclopentyl)methanamine
CID 81010669
2-tert-butyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 43079272
bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane
CID 162280179
2-tert-butyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclohexan-1-amine
CID 115572685

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine?
The IUPAC name of N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine (CID 22251678) is N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine.
What is the SMILES notation for N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine?
The canonical SMILES for N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine is CC(C)(C)C1CCCC(C(C)(C)C)C1NCCCNC1C(C(C)(C)C)CCCC1C(C)(C)C.
What is the InChIKey of N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine?
The InChIKey is MFEYXJHANDXPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N2/c1-28(2,3)22-16-13-17-23(29(4,5)6)26(22)32-20-15-21-33-27-24(30(7,8)9)18-14-19-25(27)31(10,11)12/h22-27,32-33H,13-21H2,1-12H3.
What are the key properties of N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine?
N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine has a molecular weight of 462.85 g/mol, XLogP of 8.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,6-ditert-butylcyclohexyl)propane-1,3-diamine is sourced from PubChem (CID 22251678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).