3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine

C12H19ClN2 — CID 82115193

IUPAC3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine
SMILESCc1c(Cl)cccc1N(C)C(C)CCN
InChIInChI=1S/C12H19ClN2/c1-9(7-8-14)15(3)12-6-4-5-11(13)10(12)2/h4-6,9H,7-8,14H2,1-3H3
InChIKeyKEQBRKGIKSAKRF-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.82
Rot. Bonds4

About 3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine

3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine (PubChem CID 82115193) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine
PubChem CID82115193
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine
SMILESCc1c(Cl)cccc1N(C)C(C)CCN
InChIInChI=1S/C12H19ClN2/c1-9(7-8-14)15(3)12-6-4-5-11(13)10(12)2/h4-6,9H,7-8,14H2,1-3H3
InChIKeyKEQBRKGIKSAKRF-UHFFFAOYSA-N
XLogP2.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-N,2-dimethylanilino)butanenitrile
CID 82114706
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CID 43572356
3-N-(4-chlorophenyl)-3-N-methylbutane-1,3-diamine
CID 82113445
3-chloro-N,2-dimethyl-N-propylaniline
CID 123602210
3-amino-N-(3-chloro-2-methylphenyl)-N-ethylpropanamide
CID 28795362
3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline
CID 43572418
3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline
CID 82114001
3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine
CID 63225381
2-(2-aminoethyl)-3-chloro-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
CID 63783609
3-N-(2-methoxy-4,5-dimethylphenyl)-3-N-methylbutane-1,3-diamine
CID 117040233
2-(aminomethyl)-3-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 55124839
2-N-(2-bromophenyl)-2-N-methylpropane-1,2-diamine
CID 82021054

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine (CID 82115193) is 3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine is Cc1c(Cl)cccc1N(C)C(C)CCN.
What is the InChIKey of 3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine?
The InChIKey is KEQBRKGIKSAKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-9(7-8-14)15(3)12-6-4-5-11(13)10(12)2/h4-6,9H,7-8,14H2,1-3H3.
What are the key properties of 3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine?
3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine has a molecular weight of 226.75 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 82115193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).