N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine

C16H23NO — CID 114160786

IUPACN-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cccc(OCCC)c1
InChIInChI=1S/C16H23NO/c1-4-8-15(6-3)17-13-14-9-7-10-16(12-14)18-11-5-2/h3,7,9-10,12,15,17H,4-5,8,11,13H2,1-2H3
InChIKeyHKVBNSLKUXJBAD-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.37
Rot. Bonds8

About N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine

N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine (PubChem CID 114160786) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine
PubChem CID114160786
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cccc(OCCC)c1
InChIInChI=1S/C16H23NO/c1-4-8-15(6-3)17-13-14-9-7-10-16(12-14)18-11-5-2/h3,7,9-10,12,15,17H,4-5,8,11,13H2,1-2H3
InChIKeyHKVBNSLKUXJBAD-UHFFFAOYSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-propoxyphenyl)methyl]hex-1-yn-3-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

2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile
CID 114160914
3-[(3-propoxyphenyl)methylamino]pentan-1-ol
CID 115644712
3-[(3-propoxyphenyl)methylamino]pentanenitrile
CID 62646062
N-(3-phenoxypropyl)hex-1-yn-3-amine
CID 106230103
N-[(4-propoxyphenyl)methyl]pent-1-yn-3-amine
CID 106225407
1-N-methyl-2-N-[(3-propoxyphenyl)methyl]propane-1,2-diamine
CID 113407229
1-phenyl-N-[(3-propoxyphenyl)methyl]propan-1-amine
CID 54848596
(1R)-1-(4-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 81347368
1-(4-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60958113
(1R)-1-(furan-2-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 81403687
(1S)-1-cyclopentyl-N-[(3-propoxyphenyl)methyl]ethanamine
CID 81386219
2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227055

Frequently Asked Questions

What is the IUPAC name of N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine (CID 114160786) is N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cccc(OCCC)c1.
What is the InChIKey of N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine?
The InChIKey is HKVBNSLKUXJBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-8-15(6-3)17-13-14-9-7-10-16(12-14)18-11-5-2/h3,7,9-10,12,15,17H,4-5,8,11,13H2,1-2H3.
What are the key properties of N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine?
N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine has a molecular weight of 245.37 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 114160786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).