N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline

C14H20N2O3 — CID 139465701

IUPACN-[(4-methoxycyclohexyl)methyl]-2-nitroaniline
SMILESCOC1CCC(CNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N2O3/c1-19-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)18/h2-5,11-12,15H,6-10H2,1H3
InChIKeyXGLQTLRMUHQSLO-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.21
Rot. Bonds5

About N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline

N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline (PubChem CID 139465701) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-methoxycyclohexyl)methyl]-2-nitroaniline
PubChem CID139465701
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[(4-methoxycyclohexyl)methyl]-2-nitroaniline
SMILESCOC1CCC(CNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N2O3/c1-19-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)18/h2-5,11-12,15H,6-10H2,1H3
InChIKeyXGLQTLRMUHQSLO-UHFFFAOYSA-N
XLogP3.21
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.21
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'}

Analyze N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
2-nitro-N-(thian-3-ylmethyl)aniline
CID 114282787
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
(3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate
CID 68868014
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 119624128

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline?
The IUPAC name of N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline (CID 139465701) is N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline is COC1CCC(CNc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline?
The InChIKey is XGLQTLRMUHQSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-19-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)18/h2-5,11-12,15H,6-10H2,1H3.
What are the key properties of N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline?
N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline has a molecular weight of 264.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline is sourced from PubChem (CID 139465701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).