1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine

C13H20ClN — CID 104555042

IUPAC1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine
SMILESCc1cc(C)cc(CN(C)C(C)CCl)c1
InChIInChI=1S/C13H20ClN/c1-10-5-11(2)7-13(6-10)9-15(4)12(3)8-14/h5-7,12H,8-9H2,1-4H3
InChIKeyUPQZDQDTWFMMCX-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.36
Rot. Bonds4

About 1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine

1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine (PubChem CID 104555042) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine
PubChem CID104555042
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine
SMILESCc1cc(C)cc(CN(C)C(C)CCl)c1
InChIInChI=1S/C13H20ClN/c1-10-5-11(2)7-13(6-10)9-15(4)12(3)8-14/h5-7,12H,8-9H2,1-4H3
InChIKeyUPQZDQDTWFMMCX-UHFFFAOYSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.36
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

1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine
CID 104555121
1-(3-chloro-2-methylpropyl)-3,5-dimethylbenzene
CID 64666954
(1S)-N-[(3,5-dimethylphenyl)methyl]-N-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine
CID 100748509
1-chloro-N-methyl-N-(quinolin-6-ylmethyl)propan-2-amine
CID 104555130
1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 104555115
1-(chloromethyl)-3,5-dimethylbenzene;silane
CID 160884326
1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine
CID 79259499
1-chloro-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-N-methylpropan-2-amine
CID 104555024
2-methylbutane;1,3,5-trimethylbenzene
CID 162176469
3-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]butanenitrile
CID 102794676
4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one
CID 57084470
2,6-dibromo-4-[[butan-2-yl(methyl)amino]methyl]phenol
CID 107740214

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine?
The IUPAC name of 1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine (CID 104555042) is 1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine?
The canonical SMILES for 1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine is Cc1cc(C)cc(CN(C)C(C)CCl)c1.
What is the InChIKey of 1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine?
The InChIKey is UPQZDQDTWFMMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-10-5-11(2)7-13(6-10)9-15(4)12(3)8-14/h5-7,12H,8-9H2,1-4H3.
What are the key properties of 1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine?
1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine has a molecular weight of 225.76 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine is sourced from PubChem (CID 104555042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).