N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine

C14H22ClN — CID 115214911

IUPACN-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
SMILESCCC(C)c1ccc(CN(C)CCCl)cc1
InChIInChI=1S/C14H22ClN/c1-4-12(2)14-7-5-13(6-8-14)11-16(3)10-9-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyNFOFWPDLTKJKFW-UHFFFAOYSA-N
MW239.79 g/mol
LogP3.87
Rot. Bonds6

About N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine

N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine (PubChem CID 115214911) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine.

Molecular Properties

Compound NameN-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
PubChem CID115214911
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC NameN-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
SMILESCCC(C)c1ccc(CN(C)CCCl)cc1
InChIInChI=1S/C14H22ClN/c1-4-12(2)14-7-5-13(6-8-14)11-16(3)10-9-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyNFOFWPDLTKJKFW-UHFFFAOYSA-N
XLogP3.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 53.87
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'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine
CID 115205898
[(4-butan-2-ylphenyl)methyl-methylamino]methanol
CID 115229112
2-[(4-butan-2-ylphenyl)methyl-methylamino]acetamide
CID 115259965
3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 115215689
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
1-[[(4-butan-2-ylphenyl)methyl-methylamino]methyl]cyclopropan-1-amine
CID 115256771
1-butan-2-yl-4-(3-chloropropyl)benzene
CID 116926644
6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol
CID 54144171
[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol
CID 115228380
2-[4-[[ethyl(methyl)amino]methyl]phenyl]-N-methylpropan-1-amine
CID 105346793
N-methyl-N-[[4-[1-(propan-2-ylamino)propan-2-yl]phenyl]methyl]pentan-1-amine
CID 105346938
1-(4-butan-2-ylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine
CID 19893363

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine?
The IUPAC name of N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine (CID 115214911) is N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine.
What is the SMILES notation for N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine?
The canonical SMILES for N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine is CCC(C)c1ccc(CN(C)CCCl)cc1.
What is the InChIKey of N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine?
The InChIKey is NFOFWPDLTKJKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-4-12(2)14-7-5-13(6-8-14)11-16(3)10-9-15/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine?
N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine has a molecular weight of 239.79 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine is sourced from PubChem (CID 115214911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).