1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine

C14H21Cl2N — CID 114334733

IUPAC1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine
SMILESCC(CCl)(CCl)NCCCCc1ccccc1
InChIInChI=1S/C14H21Cl2N/c1-14(11-15,12-16)17-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,17H,5-6,9-12H2,1H3
InChIKeyXQFLQLIFVRJDQW-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.84
Rot. Bonds8

About 1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine

1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine (PubChem CID 114334733) has the molecular formula C14H21Cl2N and a molecular weight of 274.23 g/mol. Its IUPAC name is 1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine.

Molecular Properties

Compound Name1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine
PubChem CID114334733
Molecular FormulaC14H21Cl2N
Molecular Weight274.23 g/mol
Exact Mass273.11
IUPAC Name1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine
SMILESCC(CCl)(CCl)NCCCCc1ccccc1
InChIInChI=1S/C14H21Cl2N/c1-14(11-15,12-16)17-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,17H,5-6,9-12H2,1H3
InChIKeyXQFLQLIFVRJDQW-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.84
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

3-ethyl-N-(4-phenylbutyl)pentan-3-amine
CID 114333397
N'-tert-butyl-N-(4-phenylbutyl)ethane-1,2-diamine
CID 113405378
(5-chloro-4,4-dimethylpentyl)benzene
CID 66059754
N-(4-chlorobutyl)-4-phenylbutan-1-amine
CID 106844243
3-[(1-amino-2-methyl-4-phenylbutan-2-yl)amino]propan-1-ol
CID 65378027
N-methyl-9-phenylnonan-1-amine
CID 10609702
4-phenylbutylbenzene
CID 141301927
3-ethyl-N-(3-phenylpropyl)pentan-3-amine
CID 65039319
4-tert-butyl-N-(4-phenylbutyl)aniline
CID 114333099
4-chlorobutylbenzene;ethane
CID 142108519
2-chloro-N-(4-phenylbutyl)butan-1-amine
CID 114334752
N-(2-methyl-4-phenylbutan-2-yl)hexan-1-amine
CID 113472369

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine?
The IUPAC name of 1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine (CID 114334733) is 1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine.
What is the SMILES notation for 1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine?
The canonical SMILES for 1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine is CC(CCl)(CCl)NCCCCc1ccccc1.
What is the InChIKey of 1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine?
The InChIKey is XQFLQLIFVRJDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N/c1-14(11-15,12-16)17-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,17H,5-6,9-12H2,1H3.
What are the key properties of 1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine?
1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine has a molecular weight of 274.23 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-methyl-N-(4-phenylbutyl)propan-2-amine is sourced from PubChem (CID 114334733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).