N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline

C17H28N2O — CID 107449144

IUPACN-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline
SMILESCOc1ccc(NC2(CN)CCCC(C(C)C)C2)cc1
InChIInChI=1S/C17H28N2O/c1-13(2)14-5-4-10-17(11-14,12-18)19-15-6-8-16(20-3)9-7-15/h6-9,13-14,19H,4-5,10-12,18H2,1-3H3
InChIKeyLZLPBHPECVKVRR-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.65
Rot. Bonds5

About N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline

N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline (PubChem CID 107449144) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline
PubChem CID107449144
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline
SMILESCOc1ccc(NC2(CN)CCCC(C(C)C)C2)cc1
InChIInChI=1S/C17H28N2O/c1-13(2)14-5-4-10-17(11-14,12-18)19-15-6-8-16(20-3)9-7-15/h6-9,13-14,19H,4-5,10-12,18H2,1-3H3
InChIKeyLZLPBHPECVKVRR-UHFFFAOYSA-N
XLogP3.65
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline?
The IUPAC name of N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline (CID 107449144) is N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline.
What is the SMILES notation for N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline?
The canonical SMILES for N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline is COc1ccc(NC2(CN)CCCC(C(C)C)C2)cc1.
What is the InChIKey of N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline?
The InChIKey is LZLPBHPECVKVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13(2)14-5-4-10-17(11-14,12-18)19-15-6-8-16(20-3)9-7-15/h6-9,13-14,19H,4-5,10-12,18H2,1-3H3.
What are the key properties of N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline?
N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline has a molecular weight of 276.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-3-propan-2-ylcyclohexyl]-4-methoxyaniline is sourced from PubChem (CID 107449144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).