N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine

C19H30N2O — CID 84750022

IUPACN-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(N2CCCCCC2)c(OC(C)C)c1
InChIInChI=1S/C19H30N2O/c1-4-11-20-15-17-9-10-18(19(14-17)22-16(2)3)21-12-7-5-6-8-13-21/h4,9-10,14,16,20H,1,5-8,11-13,15H2,2-3H3
InChIKeyNBGAPSLXYKZZIM-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds7

About N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine

N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine (PubChem CID 84750022) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine
PubChem CID84750022
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC NameN-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(N2CCCCCC2)c(OC(C)C)c1
InChIInChI=1S/C19H30N2O/c1-4-11-20-15-17-9-10-18(19(14-17)22-16(2)3)21-12-7-5-6-8-13-21/h4,9-10,14,16,20H,1,5-8,11-13,15H2,2-3H3
InChIKeyNBGAPSLXYKZZIM-UHFFFAOYSA-N
XLogP4.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]phenyl]piperidin-4-ol
CID 84750679
N-methyl-1-(3-propan-2-yloxy-4-pyrrolidin-1-ylphenyl)methanamine
CID 84750300
N-[(3-propan-2-yloxy-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 84750292
N-[(4-piperidin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750601
N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-en-1-amine
CID 43755382
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine
CID 84754166
N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine
CID 84750655
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]prop-2-en-1-amine
CID 62072231
2-methoxy-N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]ethanamine
CID 84754658
N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750629
3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid
CID 84750659
N-[[4-(2-methylpiperidin-1-yl)-3-propan-2-yloxyphenyl]methyl]propan-1-amine
CID 84750313

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine (CID 84750022) is N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine is C=CCNCc1ccc(N2CCCCCC2)c(OC(C)C)c1.
What is the InChIKey of N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine?
The InChIKey is NBGAPSLXYKZZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-4-11-20-15-17-9-10-18(19(14-17)22-16(2)3)21-12-7-5-6-8-13-21/h4,9-10,14,16,20H,1,5-8,11-13,15H2,2-3H3.
What are the key properties of N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine?
N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine has a molecular weight of 302.46 g/mol, XLogP of 4.13, 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-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 84750022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).