4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine

C18H27N7O2 — CID 23904250

IUPAC4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCCCCn1nnnc1C(NC1CCC(N)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H27N7O2/c1-2-3-11-24-18(21-22-23-24)17(20-15-9-7-14(19)8-10-15)13-5-4-6-16(12-13)25(26)27/h4-6,12,14-15,17,20H,2-3,7-11,19H2,1H3
InChIKeyFARCSFFYXMJYJV-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.33
Rot. Bonds8

About 4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine

4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine (PubChem CID 23904250) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine
PubChem CID23904250
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCCCCn1nnnc1C(NC1CCC(N)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H27N7O2/c1-2-3-11-24-18(21-22-23-24)17(20-15-9-7-14(19)8-10-15)13-5-4-6-16(12-13)25(26)27/h4-6,12,14-15,17,20H,2-3,7-11,19H2,1H3
InChIKeyFARCSFFYXMJYJV-UHFFFAOYSA-N
XLogP2.33
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23961438
methyl 2-[5-[[(4-aminocyclohexyl)amino]-(3-methoxyphenyl)methyl]tetrazol-1-yl]acetate
CID 23961348
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 4725630
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate
CID 23821271
1-methyl-N-[1-(3-nitrophenyl)propyl]pyrrolidin-3-amine
CID 61462195
1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
CID 80560865
1-methyl-N-[1-(3-nitrophenyl)butyl]piperidin-3-amine
CID 61212967
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
1-[1-(3-nitrophenyl)propyl]azetidin-3-amine
CID 65244856
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine (CID 23904250) is 4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine is CCCCn1nnnc1C(NC1CCC(N)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The InChIKey is FARCSFFYXMJYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-2-3-11-24-18(21-22-23-24)17(20-15-9-7-14(19)8-10-15)13-5-4-6-16(12-13)25(26)27/h4-6,12,14-15,17,20H,2-3,7-11,19H2,1H3.
What are the key properties of 4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine?
4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine has a molecular weight of 373.46 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 23904250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).