2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol

C20H33N3O3 — CID 130249224

IUPAC2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol
SMILESCCCCc1cc([N+](=O)[O-])cc(CN(C)[C@@H]2CCCC[C@H]2N(C)C)c1O
InChIInChI=1S/C20H33N3O3/c1-5-6-9-15-12-17(23(25)26)13-16(20(15)24)14-22(4)19-11-8-7-10-18(19)21(2)3/h12-13,18-19,24H,5-11,14H2,1-4H3/t18-,19-/m1/s1
InChIKeyAACKPALUHZXKTL-RTBURBONSA-N
MW363.50 g/mol
LogP3.95
Rot. Bonds8

About 2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol

2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol (PubChem CID 130249224) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol
PubChem CID130249224
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol
SMILESCCCCc1cc([N+](=O)[O-])cc(CN(C)[C@@H]2CCCC[C@H]2N(C)C)c1O
InChIInChI=1S/C20H33N3O3/c1-5-6-9-15-12-17(23(25)26)13-16(20(15)24)14-22(4)19-11-8-7-10-18(19)21(2)3/h12-13,18-19,24H,5-11,14H2,1-4H3/t18-,19-/m1/s1
InChIKeyAACKPALUHZXKTL-RTBURBONSA-N
XLogP3.95
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2,4-dibutyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol
CID 130247611
2,6-dibutyl-4-nitrophenol
CID 54366619
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline
CID 62208250
cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
CID 124840904
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
CID 102636666
2-butyl-6-methyl-4-nitrobenzenethiol
CID 173435512
2,3-dibutyl-5-nitroaniline
CID 67257238
2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
CID 102636088
N-[(5-fluoro-2-nitrophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 112841310
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
CID 62183419
2-hexyl-4-nitrobenzoyl bromide
CID 22919948

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol?
The IUPAC name of 2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol (CID 130249224) is 2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol?
The canonical SMILES for 2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol is CCCCc1cc([N+](=O)[O-])cc(CN(C)[C@@H]2CCCC[C@H]2N(C)C)c1O.
What is the InChIKey of 2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol?
The InChIKey is AACKPALUHZXKTL-RTBURBONSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-5-6-9-15-12-17(23(25)26)13-16(20(15)24)14-22(4)19-11-8-7-10-18(19)21(2)3/h12-13,18-19,24H,5-11,14H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of 2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol?
2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol has a molecular weight of 363.50 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol is sourced from PubChem (CID 130249224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).