4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine

C25H41N3O2 — CID 23993708

IUPAC4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine
SMILESCCC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCC(CC2CCC(N)CC2)CC1
InChIInChI=1S/C25H41N3O2/c1-3-19(2)17-27(18-22-8-14-25(15-9-22)28(29)30)24-12-6-21(7-13-24)16-20-4-10-23(26)11-5-20/h8-9,14-15,19-21,23-24H,3-7,10-13,16-18,26H2,1-2H3
InChIKeyHKPXEHAGTWDQEF-UHFFFAOYSA-N
MW415.62 g/mol
LogP5.91
Rot. Bonds9

About 4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine

4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine (PubChem CID 23993708) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine
PubChem CID23993708
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine
SMILESCCC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCC(CC2CCC(N)CC2)CC1
InChIInChI=1S/C25H41N3O2/c1-3-19(2)17-27(18-22-8-14-25(15-9-22)28(29)30)24-12-6-21(7-13-24)16-20-4-10-23(26)11-5-20/h8-9,14-15,19-21,23-24H,3-7,10-13,16-18,26H2,1-2H3
InChIKeyHKPXEHAGTWDQEF-UHFFFAOYSA-N
XLogP5.91
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23732317
4-N-[(9-ethylcarbazol-3-yl)methyl]-4-N-(2-methylbutyl)cyclohexane-1,4-diamine
CID 23936208
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867
4-N-[(4-tert-butylphenyl)methyl]-4-N-(2-ethylbutyl)cyclohexane-1,4-diamine
CID 23793066
4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine
CID 23769060
(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide
CID 23823300
[4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid
CID 23884738
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065850
4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
CID 86277411

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine?
The IUPAC name of 4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine (CID 23993708) is 4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine is CCC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCC(CC2CCC(N)CC2)CC1.
What is the InChIKey of 4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine?
The InChIKey is HKPXEHAGTWDQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-3-19(2)17-27(18-22-8-14-25(15-9-22)28(29)30)24-12-6-21(7-13-24)16-20-4-10-23(26)11-5-20/h8-9,14-15,19-21,23-24H,3-7,10-13,16-18,26H2,1-2H3.
What are the key properties of 4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine?
4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine has a molecular weight of 415.62 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 23993708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).