1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine

C20H25BrN2 — CID 121396455

IUPAC1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine
SMILESBrC1(NCc2ccccc2)CCCCC1NCc1ccccc1
InChIInChI=1S/C20H25BrN2/c21-20(23-16-18-11-5-2-6-12-18)14-8-7-13-19(20)22-15-17-9-3-1-4-10-17/h1-6,9-12,19,22-23H,7-8,13-16H2
InChIKeyBXDFYYKKBNRRAE-UHFFFAOYSA-N
MW373.34 g/mol
LogP4.60
Rot. Bonds6

About 1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine

1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine (PubChem CID 121396455) has the molecular formula C20H25BrN2 and a molecular weight of 373.34 g/mol. Its IUPAC name is 1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine
PubChem CID121396455
Molecular FormulaC20H25BrN2
Molecular Weight373.34 g/mol
Exact Mass372.12
IUPAC Name1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine
SMILESBrC1(NCc2ccccc2)CCCCC1NCc1ccccc1
InChIInChI=1S/C20H25BrN2/c21-20(23-16-18-11-5-2-6-12-18)14-8-7-13-19(20)22-15-17-9-3-1-4-10-17/h1-6,9-12,19,22-23H,7-8,13-16H2
InChIKeyBXDFYYKKBNRRAE-UHFFFAOYSA-N
XLogP4.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine
CID 87058025
trans-(1R,2S)-2-(benzylamino)-1-[(E)-2-phenylethenyl]cyclohexan-1-ol
CID 102310578
cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine
CID 118250160
2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride
CID 156624412
benzene;N-benzylcyclohexanamine
CID 142622843
N-benzyl-2-oxaspiro[3.3]heptan-7-amine
CID 171819307
N-benzyl-1-methylcyclopentan-1-amine;hydrochloride
CID 171397400
N-benzyl-1-phenylcyclohexan-1-amine
CID 76851721
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
N-benzyl-2,2,3-trimethylcyclopentan-1-amine
CID 123953316
1-benzyl-3-(2,2-dimethylcyclohexyl)urea
CID 103751631
N-benzylspiro[2.5]octan-7-amine
CID 67386163

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine?
The IUPAC name of 1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine (CID 121396455) is 1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine.
What is the SMILES notation for 1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine?
The canonical SMILES for 1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine is BrC1(NCc2ccccc2)CCCCC1NCc1ccccc1.
What is the InChIKey of 1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine?
The InChIKey is BXDFYYKKBNRRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2/c21-20(23-16-18-11-5-2-6-12-18)14-8-7-13-19(20)22-15-17-9-3-1-4-10-17/h1-6,9-12,19,22-23H,7-8,13-16H2.
What are the key properties of 1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine?
1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine has a molecular weight of 373.34 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dibenzyl-1-bromocyclohexane-1,2-diamine is sourced from PubChem (CID 121396455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).