N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline

C17H20N2O2 — CID 63441597

IUPACN-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline
SMILESCc1cccc(CCC(C)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H20N2O2/c1-13-5-3-6-15(11-13)10-9-14(2)18-16-7-4-8-17(12-16)19(20)21/h3-8,11-12,14,18H,9-10H2,1-2H3
InChIKeyKPHRGMHGBADQFO-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.34
Rot. Bonds6

About N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline

N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline (PubChem CID 63441597) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline.

Molecular Properties

Compound NameN-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline
PubChem CID63441597
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline
SMILESCc1cccc(CCC(C)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H20N2O2/c1-13-5-3-6-15(11-13)10-9-14(2)18-16-7-4-8-17(12-16)19(20)21/h3-8,11-12,14,18H,9-10H2,1-2H3
InChIKeyKPHRGMHGBADQFO-UHFFFAOYSA-N
XLogP4.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid
CID 63423076
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol
CID 107678447
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide
CID 9274324
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
1-methyl-3-nitrobenzene
CID 7422
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46807813
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline?
The IUPAC name of N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline (CID 63441597) is N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline.
What is the SMILES notation for N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline?
The canonical SMILES for N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline is Cc1cccc(CCC(C)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline?
The InChIKey is KPHRGMHGBADQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13-5-3-6-15(11-13)10-9-14(2)18-16-7-4-8-17(12-16)19(20)21/h3-8,11-12,14,18H,9-10H2,1-2H3.
What are the key properties of N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline?
N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline has a molecular weight of 284.36 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline is sourced from PubChem (CID 63441597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).