4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine

C15H21BrN2 — CID 90395381

IUPAC4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N[C@H]2C[C@@H]2c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2/c16-11-3-1-10(2-4-11)14-9-15(14)18-13-7-5-12(17)6-8-13/h1-4,12-15,18H,5-9,17H2/t12?,13?,14-,15+/m1/s1
InChIKeyIFINDMLSYQDICS-CVSAEHQPSA-N
MW309.25 g/mol
LogP3.16
Rot. Bonds3

About 4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine

4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine (PubChem CID 90395381) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine
PubChem CID90395381
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N[C@H]2C[C@@H]2c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2/c16-11-3-1-10(2-4-11)14-9-15(14)18-13-7-5-12(17)6-8-13/h1-4,12-15,18H,5-9,17H2/t12?,13?,14-,15+/m1/s1
InChIKeyIFINDMLSYQDICS-CVSAEHQPSA-N
XLogP3.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine (CID 90395381) is 4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine is NC1CCC(N[C@H]2C[C@@H]2c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine?
The InChIKey is IFINDMLSYQDICS-CVSAEHQPSA-N. The full InChI is InChI=1S/C15H21BrN2/c16-11-3-1-10(2-4-11)14-9-15(14)18-13-7-5-12(17)6-8-13/h1-4,12-15,18H,5-9,17H2/t12?,13?,14-,15+/m1/s1.
What are the key properties of 4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine?
4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine has a molecular weight of 309.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 90395381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).