4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine

C18H29N3O2 — CID 23732317

IUPAC4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCCC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCC(N)CC1
InChIInChI=1S/C18H29N3O2/c1-3-14(2)12-20(17-10-6-16(19)7-11-17)13-15-4-8-18(9-5-15)21(22)23/h4-5,8-9,14,16-17H,3,6-7,10-13,19H2,1-2H3
InChIKeyPZAXSTMCMXCVFN-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.71
Rot. Bonds7

About 4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine

4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine (PubChem CID 23732317) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine
PubChem CID23732317
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCCC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCC(N)CC1
InChIInChI=1S/C18H29N3O2/c1-3-14(2)12-20(17-10-6-16(19)7-11-17)13-15-4-8-18(9-5-15)21(22)23/h4-5,8-9,14,16-17H,3,6-7,10-13,19H2,1-2H3
InChIKeyPZAXSTMCMXCVFN-UHFFFAOYSA-N
XLogP3.71
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.71
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-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine
CID 23993708
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
(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
3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one
CID 23385775

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine (CID 23732317) is 4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine is CCC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCC(N)CC1.
What is the InChIKey of 4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The InChIKey is PZAXSTMCMXCVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-3-14(2)12-20(17-10-6-16(19)7-11-17)13-15-4-8-18(9-5-15)21(22)23/h4-5,8-9,14,16-17H,3,6-7,10-13,19H2,1-2H3.
What are the key properties of 4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine?
4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine has a molecular weight of 319.45 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 23732317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).