N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine

C11H16ClN — CID 107232944

IUPACN-[[4-(chloromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CCl)cc1
InChIInChI=1S/C11H16ClN/c1-2-7-13-9-11-5-3-10(8-12)4-6-11/h3-6,13H,2,7-9H2,1H3
InChIKeyLTHHBMXNNLEGGD-UHFFFAOYSA-N
MW197.71 g/mol
LogP2.92
Rot. Bonds5

About N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine

N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine (PubChem CID 107232944) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]propan-1-amine
PubChem CID107232944
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CCl)cc1
InChIInChI=1S/C11H16ClN/c1-2-7-13-9-11-5-3-10(8-12)4-6-11/h3-6,13H,2,7-9H2,1H3
InChIKeyLTHHBMXNNLEGGD-UHFFFAOYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 52.92
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'}

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Related Compounds

N-[[4-(chloromethyl)phenyl]methyl]ethanamine
CID 107232930
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
N-[[4-(chloromethyl)phenyl]methyl]-2-fluoroethanamine
CID 107233064
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318
N-benzylpropan-1-amine;ethane;propane
CID 145164103
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 107232979
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55069752
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438
N-[(4-pyrrol-1-ylphenyl)methyl]propan-1-amine
CID 106913309
3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
CID 60663290

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine (CID 107232944) is N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(CCl)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is LTHHBMXNNLEGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN/c1-2-7-13-9-11-5-3-10(8-12)4-6-11/h3-6,13H,2,7-9H2,1H3.
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine?
N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 197.71 g/mol, XLogP of 2.92, 5 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]propan-1-amine is sourced from PubChem (CID 107232944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).