N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine

C12H18N2 — CID 145380896

IUPACN-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine
SMILESC=CCCNCc1cccc(CN)c1
InChIInChI=1S/C12H18N2/c1-2-3-7-14-10-12-6-4-5-11(8-12)9-13/h2,4-6,8,14H,1,3,7,9-10,13H2
InChIKeyBTIAKTAUJIKRAQ-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.81
Rot. Bonds6

About N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine

N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine (PubChem CID 145380896) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine
PubChem CID145380896
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine
SMILESC=CCCNCc1cccc(CN)c1
InChIInChI=1S/C12H18N2/c1-2-3-7-14-10-12-6-4-5-11(8-12)9-13/h2,4-6,8,14H,1,3,7,9-10,13H2
InChIKeyBTIAKTAUJIKRAQ-UHFFFAOYSA-N
XLogP1.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[(3,4-dimethylphenyl)methylamino]methyl]phenyl]methanamine
CID 115212989
N-[[3-(aminomethyl)phenyl]methyl]-2-pyridin-4-ylethanamine
CID 115213067
N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 115213054
[3-[[(4-chlorophenyl)methylamino]methyl]phenyl]methanamine
CID 115212992
N-[(3-fluorophenyl)methyl]hept-6-en-1-amine
CID 107006535
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
N-[[3-(aminomethyl)phenyl]methyl]-2-(2,5-dimethylphenyl)ethanamine
CID 115213050
N,N'-bis[(3-ethenylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 173235570
[3-[(thiophen-2-ylmethylamino)methyl]phenyl]methanamine
CID 115212986
N-[[3-(aminomethyl)phenyl]methyl]prop-1-en-2-amine
CID 20647301
N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine
CID 65024541
N-[[3-(aminomethyl)phenyl]methyl]-10-triethoxysilyldecan-1-amine
CID 19748358

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine (CID 145380896) is N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine is C=CCCNCc1cccc(CN)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine?
The InChIKey is BTIAKTAUJIKRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-3-7-14-10-12-6-4-5-11(8-12)9-13/h2,4-6,8,14H,1,3,7,9-10,13H2.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine?
N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine has a molecular weight of 190.29 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine is sourced from PubChem (CID 145380896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).