2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol

C13H19N3O3 — CID 64927648

IUPAC2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESNc1cc([N+](=O)[O-])ccc1NCC1CCCCC1O
InChIInChI=1S/C13H19N3O3/c14-11-7-10(16(18)19)5-6-12(11)15-8-9-3-1-2-4-13(9)17/h5-7,9,13,15,17H,1-4,8,14H2
InChIKeyDVRKXJSVRSZRRR-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.14
Rot. Bonds4

About 2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol

2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 64927648) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID64927648
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESNc1cc([N+](=O)[O-])ccc1NCC1CCCCC1O
InChIInChI=1S/C13H19N3O3/c14-11-7-10(16(18)19)5-6-12(11)15-8-9-3-1-2-4-13(9)17/h5-7,9,13,15,17H,1-4,8,14H2
InChIKeyDVRKXJSVRSZRRR-UHFFFAOYSA-N
XLogP2.14
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
CID 62507452
cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol
CID 96566438
2-[(2-amino-4-iodoanilino)methyl]cyclohexan-1-ol
CID 66082322
2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103828663
2-[(3-hydrazinyl-2-nitroanilino)methyl]cyclohexan-1-ol
CID 80915431
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64911603
2-[(3-hydrazinyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 80924148
2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 115499554
4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile
CID 104712081
2-hydrazinyl-5-nitroaniline
CID 130769325

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol (CID 64927648) is 2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol is Nc1cc([N+](=O)[O-])ccc1NCC1CCCCC1O.
What is the InChIKey of 2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is DVRKXJSVRSZRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c14-11-7-10(16(18)19)5-6-12(11)15-8-9-3-1-2-4-13(9)17/h5-7,9,13,15,17H,1-4,8,14H2.
What are the key properties of 2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol?
2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 265.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 64927648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).