2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline

C17H18ClN3O2 — CID 174376458

IUPAC2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline
SMILES[H]/N=C(\Cc1ccccc1)CC(C)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H18ClN3O2/c1-12(9-14(19)10-13-5-3-2-4-6-13)20-17-8-7-15(21(22)23)11-16(17)18/h2-8,11-12,19-20H,9-10H2,1H3/b19-14-
InChIKeyJTCVBPWKSZXOIP-RGEXLXHISA-N
MW331.80 g/mol
LogP4.70
Rot. Bonds7

About 2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline

2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline (PubChem CID 174376458) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline
PubChem CID174376458
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline
SMILES[H]/N=C(\Cc1ccccc1)CC(C)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H18ClN3O2/c1-12(9-14(19)10-13-5-3-2-4-6-13)20-17-8-7-15(21(22)23)11-16(17)18/h2-8,11-12,19-20H,9-10H2,1H3/b19-14-
InChIKeyJTCVBPWKSZXOIP-RGEXLXHISA-N
XLogP4.70
TPSA79.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline?
The IUPAC name of 2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline (CID 174376458) is 2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline?
The canonical SMILES for 2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline is [H]/N=C(\Cc1ccccc1)CC(C)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline?
The InChIKey is JTCVBPWKSZXOIP-RGEXLXHISA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-12(9-14(19)10-13-5-3-2-4-6-13)20-17-8-7-15(21(22)23)11-16(17)18/h2-8,11-12,19-20H,9-10H2,1H3/b19-14-.
What are the key properties of 2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline?
2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline has a molecular weight of 331.80 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline is sourced from PubChem (CID 174376458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).