4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide

C14H18ClN3O3 — CID 43748824

IUPAC4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(NCc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c15-13-6-5-12(18(20)21)7-10(13)8-17-11-3-1-9(2-4-11)14(16)19/h5-7,9,11,17H,1-4,8H2,(H2,16,19)
InChIKeyTWDLAASHFZGQJQ-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.38
Rot. Bonds5

About 4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide

4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide (PubChem CID 43748824) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide
PubChem CID43748824
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(NCc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c15-13-6-5-12(18(20)21)7-10(13)8-17-11-3-1-9(2-4-11)14(16)19/h5-7,9,11,17H,1-4,8H2,(H2,16,19)
InChIKeyTWDLAASHFZGQJQ-UHFFFAOYSA-N
XLogP2.38
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.38
H-Bond Donors ≤ 52
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-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
4-[(2,4-dichlorophenyl)methylamino]cyclohexane-1-carboxamide
CID 43433251
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
CID 106233326
N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 103917801
N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
CID 61170567
N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
CID 104665786
4-(2-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 60725680
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659
N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
CID 115625936
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 43169162
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine
CID 43472781

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide (CID 43748824) is 4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide is NC(=O)C1CCC(NCc2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide?
The InChIKey is TWDLAASHFZGQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-13-6-5-12(18(20)21)7-10(13)8-17-11-3-1-9(2-4-11)14(16)19/h5-7,9,11,17H,1-4,8H2,(H2,16,19).
What are the key properties of 4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide?
4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide has a molecular weight of 311.77 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 43748824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).