N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine

C13H20ClNO — CID 112609432

IUPACN-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cccc(Cl)c1OC(C)C
InChIInChI=1S/C13H20ClNO/c1-4-8-15-9-11-6-5-7-12(14)13(11)16-10(2)3/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyBODSHHOXUKDEPF-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.63
Rot. Bonds6

About N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine

N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine (PubChem CID 112609432) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
PubChem CID112609432
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cccc(Cl)c1OC(C)C
InChIInChI=1S/C13H20ClNO/c1-4-8-15-9-11-6-5-7-12(14)13(11)16-10(2)3/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyBODSHHOXUKDEPF-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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-[(3-chloro-2-propan-2-yloxyphenyl)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-[[3-chloro-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine
CID 115953077
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43388382
propan-2-yl 2-[2-chloro-6-(propylaminomethyl)phenoxy]acetate
CID 115953158
N-[(3-chloro-2-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107891116
4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
CID 112609440
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine
CID 112609473
ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954967
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 39355523
N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115953152
N-[[3-chloro-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]methyl]propan-1-amine
CID 115953214
methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
CID 115953074

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine (CID 112609432) is N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine is CCCNCc1cccc(Cl)c1OC(C)C.
What is the InChIKey of N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The InChIKey is BODSHHOXUKDEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-8-15-9-11-6-5-7-12(14)13(11)16-10(2)3/h5-7,10,15H,4,8-9H2,1-3H3.
What are the key properties of N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 112609432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).