N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline

C19H32N2O — CID 54807391

IUPACN-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1ccc(NCCN2CCCCCC2)cc1
InChIInChI=1S/C19H32N2O/c1-17(2)11-16-22-19-9-7-18(8-10-19)20-12-15-21-13-5-3-4-6-14-21/h7-10,17,20H,3-6,11-16H2,1-2H3
InChIKeyJTYMKHYGUBFNCK-UHFFFAOYSA-N
MW304.48 g/mol
LogP4.40
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline

N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline (PubChem CID 54807391) has the molecular formula C19H32N2O and a molecular weight of 304.48 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline
PubChem CID54807391
Molecular FormulaC19H32N2O
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1ccc(NCCN2CCCCCC2)cc1
InChIInChI=1S/C19H32N2O/c1-17(2)11-16-22-19-9-7-18(8-10-19)20-12-15-21-13-5-3-4-6-14-21/h7-10,17,20H,3-6,11-16H2,1-2H3
InChIKeyJTYMKHYGUBFNCK-UHFFFAOYSA-N
XLogP4.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbutoxy)-N-(2-piperidin-1-ylethyl)aniline
CID 54807041
N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline
CID 54806873
N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54808517
N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline
CID 54799314
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline
CID 82888943
N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline
CID 54799350
N-[4-(3-methylbutoxy)phenyl]-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841563
4-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573511
N-[(methylideneamino)methyl]-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 167055048
N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54809601
N-(2-piperidin-1-ylethyl)-4-(trifluoromethyl)aniline
CID 62646483
2-methoxy-2,4-dimethyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pentanamide
CID 133245908

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline (CID 54807391) is N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline is CC(C)CCOc1ccc(NCCN2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline?
The InChIKey is JTYMKHYGUBFNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O/c1-17(2)11-16-22-19-9-7-18(8-10-19)20-12-15-21-13-5-3-4-6-14-21/h7-10,17,20H,3-6,11-16H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline?
N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline has a molecular weight of 304.48 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline is sourced from PubChem (CID 54807391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).