1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine

C12H16Cl3N — CID 107310019

IUPAC1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)C(CCl)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl3N/c1-8(2)11(6-13)16-7-9-4-3-5-10(14)12(9)15/h3-5,8,11,16H,6-7H2,1-2H3
InChIKeyURUKHGGMDVCKPY-UHFFFAOYSA-N
MW280.63 g/mol
LogP4.35
Rot. Bonds5

About 1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine

1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine (PubChem CID 107310019) has the molecular formula C12H16Cl3N and a molecular weight of 280.63 g/mol. Its IUPAC name is 1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine
PubChem CID107310019
Molecular FormulaC12H16Cl3N
Molecular Weight280.63 g/mol
Exact Mass279.03
IUPAC Name1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)C(CCl)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl3N/c1-8(2)11(6-13)16-7-9-4-3-5-10(14)12(9)15/h3-5,8,11,16H,6-7H2,1-2H3
InChIKeyURUKHGGMDVCKPY-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
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-chloro-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 102859822
1-bromo-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
CID 107859555
1-chloro-N-[(2,5-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 79244144
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353786
N-[(2,3-dichlorophenyl)methyl]-4-methoxybutan-2-amine
CID 62733353
N-[(2,3-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43182757
1-(4-chlorophenyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
CID 43677587
(1S)-1-(4-bromophenyl)-N-[(2,3-dichlorophenyl)methyl]ethanamine
CID 81354018
N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112651923
(2S)-2-[(2,3-dichlorophenyl)methylamino]butan-1-ol
CID 40726436
3-[(2,3-dichlorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 107093336
1-(5-chlorothiophen-2-yl)-N-[(2,3-dichlorophenyl)methyl]ethanamine
CID 43432651

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of 1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine (CID 107310019) is 1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine is CC(C)C(CCl)NCc1cccc(Cl)c1Cl.
What is the InChIKey of 1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is URUKHGGMDVCKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N/c1-8(2)11(6-13)16-7-9-4-3-5-10(14)12(9)15/h3-5,8,11,16H,6-7H2,1-2H3.
What are the key properties of 1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine?
1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 280.63 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 107310019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).