3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline

C18H30N2O — CID 81145134

IUPAC3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CN2CCCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C18H30N2O/c1-18(2,3)15-6-5-8-20(9-7-15)13-14-10-16(19)12-17(11-14)21-4/h10-12,15H,5-9,13,19H2,1-4H3
InChIKeyXFVDBZIAGZCMJB-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.93
Rot. Bonds3

About 3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline

3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline (PubChem CID 81145134) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline
PubChem CID81145134
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CN2CCCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C18H30N2O/c1-18(2,3)15-6-5-8-20(9-7-15)13-14-10-16(19)12-17(11-14)21-4/h10-12,15H,5-9,13,19H2,1-4H3
InChIKeyXFVDBZIAGZCMJB-UHFFFAOYSA-N
XLogP3.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline 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

1-[(3-amino-5-methoxyphenyl)methyl]piperidin-4-ol
CID 81148745
3-methoxy-5-[(4-propylpiperidin-1-yl)methyl]aniline
CID 81150307
3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline
CID 114236550
3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline
CID 81144753
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-methoxyaniline
CID 81150809
4-[(4-tert-butylpiperidin-1-yl)methyl]-2,6-dichloroaniline
CID 82841493
3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 81150460
1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 119041063
3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline
CID 81150092
ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 107876878
2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propan-2-ol
CID 172900058
1-[(3,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781581

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline?
The IUPAC name of 3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline (CID 81145134) is 3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline.
What is the SMILES notation for 3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline?
The canonical SMILES for 3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline is COc1cc(N)cc(CN2CCCC(C(C)(C)C)CC2)c1.
What is the InChIKey of 3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline?
The InChIKey is XFVDBZIAGZCMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-18(2,3)15-6-5-8-20(9-7-15)13-14-10-16(19)12-17(11-14)21-4/h10-12,15H,5-9,13,19H2,1-4H3.
What are the key properties of 3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline?
3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline has a molecular weight of 290.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline is sourced from PubChem (CID 81145134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).