N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline

C16H25N3O2 — CID 115553906

IUPACN-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline
SMILESCCN(c1c(C)cccc1[N+](=O)[O-])C1CCCCC1CN
InChIInChI=1S/C16H25N3O2/c1-3-18(14-9-5-4-8-13(14)11-17)16-12(2)7-6-10-15(16)19(20)21/h6-7,10,13-14H,3-5,8-9,11,17H2,1-2H3
InChIKeyBVQCCQHCRRMKMK-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.25
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline

N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline (PubChem CID 115553906) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline
PubChem CID115553906
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline
SMILESCCN(c1c(C)cccc1[N+](=O)[O-])C1CCCCC1CN
InChIInChI=1S/C16H25N3O2/c1-3-18(14-9-5-4-8-13(14)11-17)16-12(2)7-6-10-15(16)19(20)21/h6-7,10,13-14H,3-5,8-9,11,17H2,1-2H3
InChIKeyBVQCCQHCRRMKMK-UHFFFAOYSA-N
XLogP3.25
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.25
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

N-ethyl-N-(2-methyl-6-nitrophenyl)pyrrolidin-3-amine
CID 115553862
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline
CID 106493485
N-[2-(aminomethyl)cyclopentyl]-3-bromo-N-ethyl-5-nitropyridin-4-amine
CID 103519630
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-4-methyl-5-nitropyridin-2-amine
CID 79176166
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline
CID 115981523
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641053
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methylaniline
CID 61076731
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-6-methoxy-3-nitropyridin-2-amine
CID 115323291
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
2-[(2-methyl-6-nitroanilino)methyl]cyclohexan-1-ol
CID 79003012
2-(N-ethyl-2-methyl-6-nitroanilino)ethanol
CID 115553982

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline (CID 115553906) is N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline is CCN(c1c(C)cccc1[N+](=O)[O-])C1CCCCC1CN.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline?
The InChIKey is BVQCCQHCRRMKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-18(14-9-5-4-8-13(14)11-17)16-12(2)7-6-10-15(16)19(20)21/h6-7,10,13-14H,3-5,8-9,11,17H2,1-2H3.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline?
N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline has a molecular weight of 291.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline is sourced from PubChem (CID 115553906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).