4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine

C16H22ClN3 — CID 62472778

IUPAC4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(CNc2cc(Cl)ccc2N(C)C)c(C)n1C
InChIInChI=1S/C16H22ClN3/c1-11-8-13(12(2)20(11)5)10-18-15-9-14(17)6-7-16(15)19(3)4/h6-9,18H,10H2,1-5H3
InChIKeyDCDCKEHIZJIOCB-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.97
Rot. Bonds4

About 4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine

4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine (PubChem CID 62472778) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine
PubChem CID62472778
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(CNc2cc(Cl)ccc2N(C)C)c(C)n1C
InChIInChI=1S/C16H22ClN3/c1-11-8-13(12(2)20(11)5)10-18-15-9-14(17)6-7-16(15)19(3)4/h6-9,18H,10H2,1-5H3
InChIKeyDCDCKEHIZJIOCB-UHFFFAOYSA-N
XLogP3.97
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 63447088
4-chloro-2-N-[(2-ethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 63447215
3-N,3-N,4-trimethyl-1-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,3-diamine
CID 115376878
4-chloro-2-N-[(3,4-difluorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43231688
3-chloro-2-fluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474567
4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 62344834
3-N,3-N-dimethyl-1-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,3-diamine
CID 115376184
2-chloro-4,6-difluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 83081475
4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine
CID 66131548
2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 55118875
4-fluoro-2-methyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 55080855
4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile
CID 43231331

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine (CID 62472778) is 4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine is Cc1cc(CNc2cc(Cl)ccc2N(C)C)c(C)n1C.
What is the InChIKey of 4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is DCDCKEHIZJIOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-11-8-13(12(2)20(11)5)10-18-15-9-14(17)6-7-16(15)19(3)4/h6-9,18H,10H2,1-5H3.
What are the key properties of 4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine?
4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 291.83 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 62472778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).