N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine

C13H20ClNO — CID 29224432

IUPACN-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1OCCC
InChIInChI=1S/C13H20ClNO/c1-3-7-15-10-11-9-12(14)5-6-13(11)16-8-4-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyBEEVAEYAPTVQGM-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.63
Rot. Bonds7

About N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine

N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine (PubChem CID 29224432) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
PubChem CID29224432
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1OCCC
InChIInChI=1S/C13H20ClNO/c1-3-7-15-10-11-9-12(14)5-6-13(11)16-8-4-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyBEEVAEYAPTVQGM-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(5-chloro-2-propoxyphenyl)methyl]propan-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

N-[(5-chloro-2-propoxyphenyl)methyl]pentan-1-amine
CID 29224434
N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 43278002
4-[4-chloro-2-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79360985
3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid
CID 102536603
N-[[5-chloro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 61491520
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17290924
N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62070964
2-(5-chloro-2-propoxyphenyl)-N-methylethanamine
CID 82550114
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 29224828
2-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008
N-[[5-chloro-2-(3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 114855609
1-[(5-chloro-2-propoxyphenyl)methyl]-2-phenylhydrazine
CID 169384738

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine (CID 29224432) is N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1OCCC.
What is the InChIKey of N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine?
The InChIKey is BEEVAEYAPTVQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-3-7-15-10-11-9-12(14)5-6-13(11)16-8-4-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine?
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 29224432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).