1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine

C13H21ClN2O — CID 115199496

IUPAC1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine
SMILESCOc1ccc(Cl)cc1CCNCCC(C)N
InChIInChI=1S/C13H21ClN2O/c1-10(15)5-7-16-8-6-11-9-12(14)3-4-13(11)17-2/h3-4,9-10,16H,5-8,15H2,1-2H3
InChIKeyYDCYQDHXJFCIBG-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.22
Rot. Bonds7

About 1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine

1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine (PubChem CID 115199496) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine
PubChem CID115199496
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine
SMILESCOc1ccc(Cl)cc1CCNCCC(C)N
InChIInChI=1S/C13H21ClN2O/c1-10(15)5-7-16-8-6-11-9-12(14)3-4-13(11)17-2/h3-4,9-10,16H,5-8,15H2,1-2H3
InChIKeyYDCYQDHXJFCIBG-UHFFFAOYSA-N
XLogP2.22
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-2-(5-chloro-2-methoxyphenyl)ethanamine
CID 115215017
2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol
CID 115224188
1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine
CID 115199539
1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]pentane-1,4-diamine
CID 115203997
5-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 104544669
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
4-(5-chloro-2-methoxyphenyl)-N-propan-2-ylbutan-2-amine
CID 112519015
1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]propane-1,2-diamine
CID 115196753
5-(5-chloro-2-methoxyphenyl)-N-methylpentan-2-amine
CID 64503076
1-(5-chloro-2-methoxyphenyl)-4-methyl-N-propylpentan-3-amine
CID 63400119
1-(5-chloro-2-methoxyphenyl)-3-methylbutan-2-amine
CID 62602017
2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine?
The IUPAC name of 1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine (CID 115199496) is 1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine?
The canonical SMILES for 1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine is COc1ccc(Cl)cc1CCNCCC(C)N.
What is the InChIKey of 1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine?
The InChIKey is YDCYQDHXJFCIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-10(15)5-7-16-8-6-11-9-12(14)3-4-13(11)17-2/h3-4,9-10,16H,5-8,15H2,1-2H3.
What are the key properties of 1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine?
1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine is sourced from PubChem (CID 115199496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).