2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine

C12H19ClN2 — CID 61413099

IUPAC2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine
SMILESCCC(CN)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H19ClN2/c1-3-12(8-14)15(2)9-10-5-4-6-11(13)7-10/h4-7,12H,3,8-9,14H2,1-2H3
InChIKeyPYUPSFBGSMEGGB-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.51
Rot. Bonds5

About 2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine

2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine (PubChem CID 61413099) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine
PubChem CID61413099
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine
SMILESCCC(CN)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H19ClN2/c1-3-12(8-14)15(2)9-10-5-4-6-11(13)7-10/h4-7,12H,3,8-9,14H2,1-2H3
InChIKeyPYUPSFBGSMEGGB-UHFFFAOYSA-N
XLogP2.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile
CID 61413201
3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 61413472
4-N-[(3-chlorophenyl)methyl]-4-N-methylpentane-1,4-diamine
CID 62431023
N'-[(3-chlorophenyl)methyl]-N'-methyl-2-propylpropane-1,3-diamine
CID 65232580
ethyl 2-[(3-chlorophenyl)methyl-methylamino]pentanoate
CID 78994299
1-(4-bromothiophen-2-yl)-N-[(3-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61413428
2-N-methyl-2-N-[(3-methylphenyl)methyl]pentane-1,2-diamine
CID 61414077
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine
CID 61416986
2-N-[(3-chlorophenyl)methyl]-2-N-methyl-1-N-(2-methylpropyl)pentane-1,2-diamine
CID 83054284
1-(4-bromo-2-fluorophenyl)-N-[(3-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61413518
2-N-[(4-fluorophenyl)methyl]-2-N-methylbutane-1,2-diamine
CID 61413577
3-amino-2-[methyl-[(3-methylphenyl)methyl]amino]propan-1-ol
CID 104710864

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine?
The IUPAC name of 2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine (CID 61413099) is 2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine is CCC(CN)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine?
The InChIKey is PYUPSFBGSMEGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-3-12(8-14)15(2)9-10-5-4-6-11(13)7-10/h4-7,12H,3,8-9,14H2,1-2H3.
What are the key properties of 2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine?
2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine has a molecular weight of 226.75 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine is sourced from PubChem (CID 61413099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).