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

C18H23ClN2 — CID 43739761

IUPAC3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
SMILESCC(C)c1ccc(CNc2cccc(Cl)c2N(C)C)cc1
InChIInChI=1S/C18H23ClN2/c1-13(2)15-10-8-14(9-11-15)12-20-17-7-5-6-16(19)18(17)21(3)4/h5-11,13,20H,12H2,1-4H3
InChIKeyFKNJJYQRPZWIJO-UHFFFAOYSA-N
MW302.85 g/mol
LogP5.14
Rot. Bonds5

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

3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine (PubChem CID 43739761) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
PubChem CID43739761
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
SMILESCC(C)c1ccc(CNc2cccc(Cl)c2N(C)C)cc1
InChIInChI=1S/C18H23ClN2/c1-13(2)15-10-8-14(9-11-15)12-20-17-7-5-6-16(19)18(17)21(3)4/h5-11,13,20H,12H2,1-4H3
InChIKeyFKNJJYQRPZWIJO-UHFFFAOYSA-N
XLogP5.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.85
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-N,2-N-dimethyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 43739721
3-chloro-1-N-[(4-ethoxyphenyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43739717
3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 104834390
3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
CID 43739674
3-chloro-2-N,2-N-dimethyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 43739755
3-chloro-1-N-[(3-chloro-4-methoxyphenyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 65021658
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-bromo-4-[[3-chloro-2-(dimethylamino)anilino]methyl]phenol
CID 63045727
3-chloro-2-N,2-N-dimethyl-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 43739781
3-chloro-1-N-(2,2-dimethylpropyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 61326393
3-chloro-1-N-(2-ethylbutyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43739756
3-chloro-1-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43739861

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine (CID 43739761) is 3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine is CC(C)c1ccc(CNc2cccc(Cl)c2N(C)C)cc1.
What is the InChIKey of 3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is FKNJJYQRPZWIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-13(2)15-10-8-14(9-11-15)12-20-17-7-5-6-16(19)18(17)21(3)4/h5-11,13,20H,12H2,1-4H3.
What are the key properties of 3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 302.85 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 43739761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).