N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine

C14H18N4O3 — CID 79883572

IUPACN-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESNCC1CCCCC1Nc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C14H18N4O3/c15-8-9-3-1-2-4-11(9)16-14-17-12-6-5-10(18(19)20)7-13(12)21-14/h5-7,9,11H,1-4,8,15H2,(H,16,17)
InChIKeyKVVRHIUCNRWYPF-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.67
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine

N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 79883572) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine
PubChem CID79883572
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESNCC1CCCCC1Nc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C14H18N4O3/c15-8-9-3-1-2-4-11(9)16-14-17-12-6-5-10(18(19)20)7-13(12)21-14/h5-7,9,11H,1-4,8,15H2,(H,16,17)
InChIKeyKVVRHIUCNRWYPF-UHFFFAOYSA-N
XLogP2.67
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711471
N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
CID 79881718
N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881195
2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
CID 79880954
N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881720
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 107296777
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767
N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 116650460
N-cyclopropyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883994

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine (CID 79883572) is N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine is NCC1CCCCC1Nc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is KVVRHIUCNRWYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c15-8-9-3-1-2-4-11(9)16-14-17-12-6-5-10(18(19)20)7-13(12)21-14/h5-7,9,11H,1-4,8,15H2,(H,16,17).
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine?
N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 290.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79883572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).