[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol

C15H15ClN2O3 — CID 133455289

IUPAC[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(NCCc2ccc(CO)cc2)c(Cl)c1
InChIInChI=1S/C15H15ClN2O3/c16-14-9-13(18(20)21)5-6-15(14)17-8-7-11-1-3-12(10-19)4-2-11/h1-6,9,17,19H,7-8,10H2
InChIKeyXGOWLVBVYRUDBN-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.40
Rot. Bonds6

About [4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol

[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol (PubChem CID 133455289) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is [4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
PubChem CID133455289
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(NCCc2ccc(CO)cc2)c(Cl)c1
InChIInChI=1S/C15H15ClN2O3/c16-14-9-13(18(20)21)5-6-15(14)17-8-7-11-1-3-12(10-19)4-2-11/h1-6,9,17,19H,7-8,10H2
InChIKeyXGOWLVBVYRUDBN-UHFFFAOYSA-N
XLogP3.40
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
2-chloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 31408601
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66094531
N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
[4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol
CID 133434958
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol?
The IUPAC name of [4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol (CID 133455289) is [4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol.
What is the SMILES notation for [4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol?
The canonical SMILES for [4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol is O=[N+]([O-])c1ccc(NCCc2ccc(CO)cc2)c(Cl)c1.
What is the InChIKey of [4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol?
The InChIKey is XGOWLVBVYRUDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c16-14-9-13(18(20)21)5-6-15(14)17-8-7-11-1-3-12(10-19)4-2-11/h1-6,9,17,19H,7-8,10H2.
What are the key properties of [4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol?
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol has a molecular weight of 306.75 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol is sourced from PubChem (CID 133455289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).