N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

C16H21BrN2O2 — CID 82862661

IUPACN-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESO=[N+]([O-])c1ccc(NC2CCC3CCCCC3C2)cc1Br
InChIInChI=1S/C16H21BrN2O2/c17-15-10-14(7-8-16(15)19(20)21)18-13-6-5-11-3-1-2-4-12(11)9-13/h7-8,10-13,18H,1-6,9H2
InChIKeyHZXDVCHZJPKBLK-UHFFFAOYSA-N
MW353.26 g/mol
LogP5.13
Rot. Bonds3

About N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (PubChem CID 82862661) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
PubChem CID82862661
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC NameN-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESO=[N+]([O-])c1ccc(NC2CCC3CCCCC3C2)cc1Br
InChIInChI=1S/C16H21BrN2O2/c17-15-10-14(7-8-16(15)19(20)21)18-13-6-5-11-3-1-2-4-12(11)9-13/h7-8,10-13,18H,1-6,9H2
InChIKeyHZXDVCHZJPKBLK-UHFFFAOYSA-N
XLogP5.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.26
LogP ≤ 55.13
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

N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine
CID 82864711
N-(3-bromo-4-nitrophenyl)oxepan-4-amine
CID 82865027
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
4-chloro-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 64594680
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine
CID 82864140
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
CID 82862044
1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine
CID 113343345

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The IUPAC name of N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (CID 82862661) is N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.
What is the SMILES notation for N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The canonical SMILES for N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is O=[N+]([O-])c1ccc(NC2CCC3CCCCC3C2)cc1Br.
What is the InChIKey of N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The InChIKey is HZXDVCHZJPKBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-15-10-14(7-8-16(15)19(20)21)18-13-6-5-11-3-1-2-4-12(11)9-13/h7-8,10-13,18H,1-6,9H2.
What are the key properties of N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine has a molecular weight of 353.26 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is sourced from PubChem (CID 82862661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).