1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine

C13H19Cl2NO — CID 79245397

IUPAC1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine
SMILESCOc1ccc(Cl)cc1CNC(CCl)C(C)C
InChIInChI=1S/C13H19Cl2NO/c1-9(2)12(7-14)16-8-10-6-11(15)4-5-13(10)17-3/h4-6,9,12,16H,7-8H2,1-3H3
InChIKeyRGSJKDSBZDNFDR-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.70
Rot. Bonds6

About 1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine

1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine (PubChem CID 79245397) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is 1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine
PubChem CID79245397
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC Name1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine
SMILESCOc1ccc(Cl)cc1CNC(CCl)C(C)C
InChIInChI=1S/C13H19Cl2NO/c1-9(2)12(7-14)16-8-10-6-11(15)4-5-13(10)17-3/h4-6,9,12,16H,7-8H2,1-3H3
InChIKeyRGSJKDSBZDNFDR-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpentan-3-amine
CID 54955057
1-chloro-N-[(2,5-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 79244144
1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65026055
N-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 43410849
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904397
N-[(5-chloro-2-methoxyphenyl)methyl]hexan-3-amine
CID 62117809
1-(5-chloro-2-methoxyphenyl)-4-methyl-N-propylpentan-3-amine
CID 63400119
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-methylphenyl)propan-2-amine
CID 63449510
2-N-[(5-chloro-2-methoxyphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 61036792
(1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine
CID 81383552

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of 1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine (CID 79245397) is 1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine is COc1ccc(Cl)cc1CNC(CCl)C(C)C.
What is the InChIKey of 1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is RGSJKDSBZDNFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-9(2)12(7-14)16-8-10-6-11(15)4-5-13(10)17-3/h4-6,9,12,16H,7-8H2,1-3H3.
What are the key properties of 1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine?
1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 276.21 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 79245397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).