4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine

C15H21ClN4 — CID 66131548

IUPAC4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine
SMILESCCCn1cncc1CNc1cc(Cl)ccc1N(C)C
InChIInChI=1S/C15H21ClN4/c1-4-7-20-11-17-9-13(20)10-18-14-8-12(16)5-6-15(14)19(2)3/h5-6,8-9,11,18H,4,7,10H2,1-3H3
InChIKeyNJIYIBOCXZBIOC-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.62
Rot. Bonds6

About 4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine

4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 66131548) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is 4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine
PubChem CID66131548
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine
SMILESCCCn1cncc1CNc1cc(Cl)ccc1N(C)C
InChIInChI=1S/C15H21ClN4/c1-4-7-20-11-17-9-13(20)10-18-14-8-12(16)5-6-15(14)19(2)3/h5-6,8-9,11,18H,4,7,10H2,1-3H3
InChIKeyNJIYIBOCXZBIOC-UHFFFAOYSA-N
XLogP3.62
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132507
2,4,6-trichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66135198
3,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134981
6-chloro-4-methyl-N-[(3-propylimidazol-4-yl)methyl]pyridin-3-amine
CID 114256350
6-chloro-N-[(3-propylimidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 66133355
2,4-dibromo-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66130335
2,4,6-trifluoro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129397
4-chloro-2-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66134399
2-iodo-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66135192
N,N-dimethyl-4-[[(3-propylimidazol-4-yl)methylamino]methyl]aniline
CID 66134574
5-fluoro-2-methyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132522
2-propan-2-yl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66133336

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine (CID 66131548) is 4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine is CCCn1cncc1CNc1cc(Cl)ccc1N(C)C.
What is the InChIKey of 4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is NJIYIBOCXZBIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4/c1-4-7-20-11-17-9-13(20)10-18-14-8-12(16)5-6-15(14)19(2)3/h5-6,8-9,11,18H,4,7,10H2,1-3H3.
What are the key properties of 4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine?
4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 292.81 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 66131548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).