N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine

C13H21ClN2O — CID 115202409

IUPACN-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
SMILESCOc1ccc(N(C)CC(C)CCN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-10(6-7-15)9-16(2)11-4-5-13(17-3)12(14)8-11/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyUEVIYMRFIZEAOE-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.77
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine

N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine (PubChem CID 115202409) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
PubChem CID115202409
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
SMILESCOc1ccc(N(C)CC(C)CCN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-10(6-7-15)9-16(2)11-4-5-13(17-3)12(14)8-11/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyUEVIYMRFIZEAOE-UHFFFAOYSA-N
XLogP2.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxy-3-propan-2-ylphenyl)-N,2-dimethylbutane-1,4-diamine
CID 115202419
2-N-(3-chloro-4-methoxyphenyl)-2-N-methylpropane-1,2-diamine
CID 82021046
4-amino-1-(3,4-dimethoxy-N-methylanilino)butan-2-ol
CID 117039074
3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
CID 115224695
N,2-dimethyl-N-(4-phenylphenyl)butane-1,4-diamine
CID 115202433
N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203044
N,2-dimethyl-N-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
CID 115202469
3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135194
3,4-dimethoxy-N-methyl-N-(3-methylbutyl)aniline
CID 60588106
N'-(4-methoxy-3-methylphenyl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252382
1-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 115182589
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202831

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine (CID 115202409) is N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine is COc1ccc(N(C)CC(C)CCN)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine?
The InChIKey is UEVIYMRFIZEAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-10(6-7-15)9-16(2)11-4-5-13(17-3)12(14)8-11/h4-5,8,10H,6-7,9,15H2,1-3H3.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine?
N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 115202409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).