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

C12H18Cl3N — CID 17206866

IUPACN-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)CCNCc1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C12H17Cl2N.ClH/c1-9(2)6-7-15-8-10-4-3-5-11(13)12(10)14;/h3-5,9,15H,6-8H2,1-2H3;1H
InChIKeyQXCFZVGYVIACAR-UHFFFAOYSA-N
MW282.64 g/mol
LogP4.55
Rot. Bonds5

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

N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 17206866) has the molecular formula C12H18Cl3N and a molecular weight of 282.64 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
PubChem CID17206866
Molecular FormulaC12H18Cl3N
Molecular Weight282.64 g/mol
Exact Mass281.05
IUPAC NameN-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)CCNCc1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C12H17Cl2N.ClH/c1-9(2)6-7-15-8-10-4-3-5-11(13)12(10)14;/h3-5,9,15H,6-8H2,1-2H3;1H
InChIKeyQXCFZVGYVIACAR-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.64
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3-dichlorophenyl)methylamino]-2-methylpentan-1-ol
CID 103859612
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 107310114
2-[(3-methylbutylamino)methyl]aniline
CID 65439123
N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17206859
4-(2,3-dichlorophenyl)-N-methylbutan-2-amine
CID 64503767
N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine
CID 115694161
2-bromo-6-[(3-methylbutylamino)methyl]phenol
CID 61390268
N-[(2,3-dichlorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114132479
N-[(2,3-dichlorophenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17293607
1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 107310019
1-bromo-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
CID 107859555
N-[(2,3-dichlorophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721775

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride (CID 17206866) is N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride is CC(C)CCNCc1cccc(Cl)c1Cl.Cl.
What is the InChIKey of N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is QXCFZVGYVIACAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N.ClH/c1-9(2)6-7-15-8-10-4-3-5-11(13)12(10)14;/h3-5,9,15H,6-8H2,1-2H3;1H.
What are the key properties of N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 282.64 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17206866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).