N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine

C18H28N2O — CID 84750707

IUPACN-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(CN2CCCCCC2)cc1OC
InChIInChI=1S/C18H28N2O/c1-3-10-19-14-17-9-8-16(13-18(17)21-2)15-20-11-6-4-5-7-12-20/h3,8-9,13,19H,1,4-7,10-12,14-15H2,2H3
InChIKeyLRQADBVEOGXLOT-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.35
Rot. Bonds7

About N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine

N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine (PubChem CID 84750707) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine
PubChem CID84750707
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(CN2CCCCCC2)cc1OC
InChIInChI=1S/C18H28N2O/c1-3-10-19-14-17-9-8-16(13-18(17)21-2)15-20-11-6-4-5-7-12-20/h3,8-9,13,19H,1,4-7,10-12,14-15H2,2H3
InChIKeyLRQADBVEOGXLOT-UHFFFAOYSA-N
XLogP3.35
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-en-1-amine
CID 84745947
N-[[3-methoxy-4-[(prop-2-enylamino)methyl]phenyl]methyl]-N-methylcyclohexanamine
CID 84746004
N-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 84745951
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
CID 42453450
N-[[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 84745879
N-[[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-3-methylbutan-1-amine
CID 84746179
N-[(2-methoxyphenyl)methyl]prop-2-en-1-amine
CID 4722320
N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 6461052
N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 84746317
N-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 84746066
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine (CID 84750707) is N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine is C=CCNCc1ccc(CN2CCCCCC2)cc1OC.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine?
The InChIKey is LRQADBVEOGXLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-3-10-19-14-17-9-8-16(13-18(17)21-2)15-20-11-6-4-5-7-12-20/h3,8-9,13,19H,1,4-7,10-12,14-15H2,2H3.
What are the key properties of N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine?
N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine has a molecular weight of 288.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 84750707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).