4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine

C17H29N3O — CID 63669842

IUPAC4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(NCCN2CCCCCC2)ccc1N
InChIInChI=1S/C17H29N3O/c1-2-13-21-17-14-15(7-8-16(17)18)19-9-12-20-10-5-3-4-6-11-20/h7-8,14,19H,2-6,9-13,18H2,1H3
InChIKeyGDPGTYMBULJIKD-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.35
Rot. Bonds7

About 4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine

4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine (PubChem CID 63669842) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
PubChem CID63669842
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(NCCN2CCCCCC2)ccc1N
InChIInChI=1S/C17H29N3O/c1-2-13-21-17-14-15(7-8-16(17)18)19-9-12-20-10-5-3-4-6-11-20/h7-8,14,19H,2-6,9-13,18H2,1H3
InChIKeyGDPGTYMBULJIKD-UHFFFAOYSA-N
XLogP3.35
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
CID 63677568
4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine
CID 106750490
4-N-[2-(cyclopenten-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
CID 106166400
1-N-[2-(azepan-1-yl)ethyl]-4-methylbenzene-1,3-diamine
CID 62911471
2-N-[2-(azepan-1-yl)ethyl]-6-propoxypyridine-2,5-diamine
CID 61239615
4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
CID 63983761
4-(4-amino-3-propoxyanilino)butan-2-ol
CID 64928452
4-(4-amino-3-propoxyanilino)butanamide
CID 63671493
methyl 3-(4-amino-3-propoxyanilino)propanoate
CID 55232749
4-N-(1-methylcyclohexyl)-2-propoxybenzene-1,4-diamine
CID 55231761
4-[2-(4-amino-3-propoxyanilino)ethyl]phenol
CID 63671834
2-(3-methoxypropoxy)-4-N-propylbenzene-1,4-diamine
CID 89075678

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine?
The IUPAC name of 4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine (CID 63669842) is 4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine is CCCOc1cc(NCCN2CCCCCC2)ccc1N.
What is the InChIKey of 4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine?
The InChIKey is GDPGTYMBULJIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-2-13-21-17-14-15(7-8-16(17)18)19-9-12-20-10-5-3-4-6-11-20/h7-8,14,19H,2-6,9-13,18H2,1H3.
What are the key properties of 4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine?
4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine has a molecular weight of 291.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine is sourced from PubChem (CID 63669842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).