N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine

C14H22ClN — CID 63389178

IUPACN-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1cccc(C)c1
InChIInChI=1S/C14H22ClN/c1-3-4-9-16(10-8-15)12-14-7-5-6-13(2)11-14/h5-7,11H,3-4,8-10,12H2,1-2H3
InChIKeySPMAZSSBVQAKNE-UHFFFAOYSA-N
MW239.79 g/mol
LogP3.84
Rot. Bonds7

About N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine

N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine (PubChem CID 63389178) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine
PubChem CID63389178
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC NameN-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1cccc(C)c1
InChIInChI=1S/C14H22ClN/c1-3-4-9-16(10-8-15)12-14-7-5-6-13(2)11-14/h5-7,11H,3-4,8-10,12H2,1-2H3
InChIKeySPMAZSSBVQAKNE-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-decyl-N-[(3-methylphenyl)methyl]decan-1-amine
CID 6426056
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]butan-1-amine
CID 63389176
N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine
CID 102878811
N-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 71201517
N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine
CID 63386534
N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 63389177
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
N'-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]propane-1,3-diamine
CID 63285263
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
ethane;1-methyl-3-pentylbenzene
CID 143267779
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426450

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine (CID 63389178) is N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine is CCCCN(CCCl)Cc1cccc(C)c1.
What is the InChIKey of N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine?
The InChIKey is SPMAZSSBVQAKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-3-4-9-16(10-8-15)12-14-7-5-6-13(2)11-14/h5-7,11H,3-4,8-10,12H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine?
N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine has a molecular weight of 239.79 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 63389178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).