N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine

C11H14ClN — CID 65024541

IUPACN-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cccc(CCl)c1
InChIInChI=1S/C11H14ClN/c1-2-6-13-9-11-5-3-4-10(7-11)8-12/h2-5,7,13H,1,6,8-9H2
InChIKeyVJNMDIMBPAYWQW-UHFFFAOYSA-N
MW195.69 g/mol
LogP2.70
Rot. Bonds5

About N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine

N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine (PubChem CID 65024541) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine
PubChem CID65024541
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cccc(CCl)c1
InChIInChI=1S/C11H14ClN/c1-2-6-13-9-11-5-3-4-10(7-11)8-12/h2-5,7,13H,1,6,8-9H2
InChIKeyVJNMDIMBPAYWQW-UHFFFAOYSA-N
XLogP2.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]prop-2-en-1-amine
CID 4717920
N-[[3-(difluoromethyl)phenyl]methyl]prop-2-en-1-amine
CID 115525877
N-[(3-prop-2-enoxyphenyl)methyl]prop-2-en-1-amine
CID 54849975
N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine
CID 65025247
1-[3-(chloromethyl)phenyl]-N-[(2,3-dichlorophenyl)methyl]methanamine
CID 107310005
1-[3-(chloromethyl)phenyl]-N-[(2,3-difluorophenyl)methyl]methanamine
CID 65024863
N-(pyridin-3-ylmethyl)prop-2-en-1-amine
CID 4717881
N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine
CID 116790548
N-benzylprop-2-en-1-amine;2-phenylethanamine
CID 70268529
N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine
CID 145380896
1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine
CID 107233003
N-benzyl-3-deuterioprop-2-en-1-amine
CID 16686204

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine (CID 65024541) is N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine is C=CCNCc1cccc(CCl)c1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine?
The InChIKey is VJNMDIMBPAYWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN/c1-2-6-13-9-11-5-3-4-10(7-11)8-12/h2-5,7,13H,1,6,8-9H2.
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine?
N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine has a molecular weight of 195.69 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 65024541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).