1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine

C16H19ClN2 — CID 104833916

IUPAC1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCC(C)N(Cc1ccccc1)c1cccc(Cl)c1N
InChIInChI=1S/C16H19ClN2/c1-12(2)19(11-13-7-4-3-5-8-13)15-10-6-9-14(17)16(15)18/h3-10,12H,11,18H2,1-2H3
InChIKeyNITSMBRZPIMBKI-UHFFFAOYSA-N
MW274.80 g/mol
LogP4.34
Rot. Bonds4

About 1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine

1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine (PubChem CID 104833916) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is 1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine
PubChem CID104833916
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC Name1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCC(C)N(Cc1ccccc1)c1cccc(Cl)c1N
InChIInChI=1S/C16H19ClN2/c1-12(2)19(11-13-7-4-3-5-8-13)15-10-6-9-14(17)16(15)18/h3-10,12H,11,18H2,1-2H3
InChIKeyNITSMBRZPIMBKI-UHFFFAOYSA-N
XLogP4.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-N-benzyl-3-chloro-N-propan-2-ylaniline
CID 63784223
3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 63075720
2-(aminomethyl)-N-benzyl-3-fluoro-N-propan-2-ylaniline
CID 79515468
3-chloro-1-N-methyl-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 113458658
2-[benzyl(propan-2-yl)amino]benzonitrile
CID 29273370
2-N-benzyl-6-chloro-2-N-propan-2-ylpyridine-2,3-diamine
CID 115473540
3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine
CID 113458493
N-benzyl-4,6-dichloro-N-propan-2-yl-1,3,5-triazin-2-amine
CID 55124467
1-(2-amino-3-chloro-N-methylanilino)propan-2-ol
CID 104834446
3-chloro-1-N-[(3-chlorophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 104834227
N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline
CID 62665423
2-N-benzyl-4-fluoro-5-iodo-2-N-propan-2-ylbenzene-1,2-diamine
CID 66102006

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine?
The IUPAC name of 1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine (CID 104833916) is 1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine is CC(C)N(Cc1ccccc1)c1cccc(Cl)c1N.
What is the InChIKey of 1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine?
The InChIKey is NITSMBRZPIMBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2/c1-12(2)19(11-13-7-4-3-5-8-13)15-10-6-9-14(17)16(15)18/h3-10,12H,11,18H2,1-2H3.
What are the key properties of 1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine?
1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine has a molecular weight of 274.80 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 104833916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).