2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline

C16H18ClN3 — CID 21407690

IUPAC2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline
SMILESCC(N)C/N=C(\c1ccccc1)c1cc(Cl)ccc1N
InChIInChI=1S/C16H18ClN3/c1-11(18)10-20-16(12-5-3-2-4-6-12)14-9-13(17)7-8-15(14)19/h2-9,11H,10,18-19H2,1H3/b20-16+
InChIKeyJOIQJUUEXDAFKD-CAPFRKAQSA-N
MW287.79 g/mol
LogP3.11
Rot. Bonds4

About 2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline

2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline (PubChem CID 21407690) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline
PubChem CID21407690
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline
SMILESCC(N)C/N=C(\c1ccccc1)c1cc(Cl)ccc1N
InChIInChI=1S/C16H18ClN3/c1-11(18)10-20-16(12-5-3-2-4-6-12)14-9-13(17)7-8-15(14)19/h2-9,11H,10,18-19H2,1H3/b20-16+
InChIKeyJOIQJUUEXDAFKD-CAPFRKAQSA-N
XLogP3.11
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[(2-amino-5-chlorophenyl)-phenylmethylidene]amino]guanidine;hydrochloride
CID 88525576
3-amino-1-(2-amino-5-chlorophenyl)butan-1-one
CID 105466420
4-chloro-2-[N-(2-chloro-3-pyridinyl)-C-phenylcarbonimidoyl]aniline
CID 54568106
4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline
CID 154269566
4-chloro-2-[C-(2-chlorophenyl)-N-(2-methylpropyl)carbonimidoyl]phenol
CID 3029859
S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate
CID 134123075
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-5-chlorobenzoate
CID 7472403
4-chloro-2-[N-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]phenol
CID 3627789
4-chloro-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline
CID 89327073
N-[(2-amino-5-bromophenyl)-phenylmethylidene]hydroxylamine
CID 555684
N-[4-chloro-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]acetamide
CID 6163012
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline?
The IUPAC name of 2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline (CID 21407690) is 2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline.
What is the SMILES notation for 2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline?
The canonical SMILES for 2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline is CC(N)C/N=C(\c1ccccc1)c1cc(Cl)ccc1N.
What is the InChIKey of 2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline?
The InChIKey is JOIQJUUEXDAFKD-CAPFRKAQSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-11(18)10-20-16(12-5-3-2-4-6-12)14-9-13(17)7-8-15(14)19/h2-9,11H,10,18-19H2,1H3/b20-16+.
What are the key properties of 2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline?
2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline has a molecular weight of 287.79 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline is sourced from PubChem (CID 21407690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).