N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine

C13H20ClN — CID 107887675

IUPACN-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine
SMILESCCCC(C)NCc1ccc(CCl)cc1
InChIInChI=1S/C13H20ClN/c1-3-4-11(2)15-10-13-7-5-12(9-14)6-8-13/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyPUKLWRCXHWMNHQ-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.70
Rot. Bonds6

About N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine

N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine (PubChem CID 107887675) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine
PubChem CID107887675
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine
SMILESCCCC(C)NCc1ccc(CCl)cc1
InChIInChI=1S/C13H20ClN/c1-3-4-11(2)15-10-13-7-5-12(9-14)6-8-13/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyPUKLWRCXHWMNHQ-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[4-(chloromethyl)phenyl]methyl]pentan-2-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-[[4-(difluoromethoxy)phenyl]methyl]pentan-2-amine
CID 43177714
4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine
CID 83186910
4-chloro-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 83187315
(2S)-N-benzyl-4-chlorobutan-2-amine
CID 10776031
N-benzyl-4-chlorobutan-2-amine
CID 85264317
1-(chloromethyl)-4-pentan-2-ylbenzene
CID 19353579
4-[(heptan-2-ylamino)methyl]aniline
CID 61465619
N-[(4-propan-2-ylphenyl)methyl]heptan-2-amine
CID 43398775
N-[(4-methoxyphenyl)methyl]hexan-2-amine
CID 43760039
4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 83188266
N-[(3-bromophenyl)methyl]pentan-2-amine
CID 43177710
(2R)-N-benzylheptan-2-amine
CID 14923313

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine (CID 107887675) is N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine is CCCC(C)NCc1ccc(CCl)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine?
The InChIKey is PUKLWRCXHWMNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-3-4-11(2)15-10-13-7-5-12(9-14)6-8-13/h5-8,11,15H,3-4,9-10H2,1-2H3.
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine?
N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine has a molecular weight of 225.76 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine is sourced from PubChem (CID 107887675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).