N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine

C17H26N2O — CID 84754178

IUPACN-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1cc(CNC2CC2)ccc1N1CCCCCC1
InChIInChI=1S/C17H26N2O/c1-20-17-12-14(13-18-15-7-8-15)6-9-16(17)19-10-4-2-3-5-11-19/h6,9,12,15,18H,2-5,7-8,10-11,13H2,1H3
InChIKeyXEGDHUUPKGGFSU-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.33
Rot. Bonds5

About N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine

N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine (PubChem CID 84754178) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine
PubChem CID84754178
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC NameN-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1cc(CNC2CC2)ccc1N1CCCCCC1
InChIInChI=1S/C17H26N2O/c1-20-17-12-14(13-18-15-7-8-15)6-9-16(17)19-10-4-2-3-5-11-19/h6,9,12,15,18H,2-5,7-8,10-11,13H2,1H3
InChIKeyXEGDHUUPKGGFSU-UHFFFAOYSA-N
XLogP3.33
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]cyclopropanamine
CID 84754664
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine
CID 84754166
2-methoxy-N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]ethanamine
CID 84754658
N-[(4-fluoro-3-piperidin-1-ylphenyl)methyl]cyclopropanamine
CID 84753903
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475
N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine
CID 84750655
N-[(4-morpholin-4-yl-3-propan-2-yloxyphenyl)methyl]cyclopropanamine
CID 84750548
N-[(4-chloro-3-methoxyphenyl)methyl]cyclooctanamine
CID 21435425
1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenyl]piperidin-4-ol
CID 84754741
1-[5-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45248809
1-(3-methoxy-4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 84754657
N-[(4-bromo-3-methoxyphenyl)methyl]cyclobutanamine
CID 117219999

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine (CID 84754178) is N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine is COc1cc(CNC2CC2)ccc1N1CCCCCC1.
What is the InChIKey of N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine?
The InChIKey is XEGDHUUPKGGFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-20-17-12-14(13-18-15-7-8-15)6-9-16(17)19-10-4-2-3-5-11-19/h6,9,12,15,18H,2-5,7-8,10-11,13H2,1H3.
What are the key properties of N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine?
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine has a molecular weight of 274.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 84754178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).