2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile

C16H21BrN2 — CID 81382206

IUPAC2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile
SMILESC[C@@H](NC1CCCCCC1C#N)c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2/c1-12(13-7-5-8-15(17)10-13)19-16-9-4-2-3-6-14(16)11-18/h5,7-8,10,12,14,16,19H,2-4,6,9H2,1H3/t12-,14?,16?/m1/s1
InChIKeyDBGYTPDQGGWAOE-XEBKBJJBSA-N
MW321.26 g/mol
LogP4.57
Rot. Bonds3

About 2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile

2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile (PubChem CID 81382206) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile
PubChem CID81382206
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile
SMILESC[C@@H](NC1CCCCCC1C#N)c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2/c1-12(13-7-5-8-15(17)10-13)19-16-9-4-2-3-6-14(16)11-18/h5,7-8,10,12,14,16,19H,2-4,6,9H2,1H3/t12-,14?,16?/m1/s1
InChIKeyDBGYTPDQGGWAOE-XEBKBJJBSA-N
XLogP4.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]cyclopentane-1-carbonitrile
CID 81365434
2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carbonitrile
CID 63868107
N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
N-[1-(3-bromophenyl)ethyl]-2-tert-butylcyclohexan-1-amine
CID 43673221
2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81356243
2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81347113
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81351968
2-[[(1S)-1-(4-methylphenyl)ethyl]amino]cyclohexane-1-carbonitrile
CID 81357000
2-[1-(4-fluorophenyl)ethylamino]cyclohexane-1-carbonitrile
CID 62742248
N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine
CID 79957820
2-[[(1R)-1-thiophen-2-ylethyl]amino]cycloheptane-1-carbonitrile
CID 81408481
2-(1-thiophen-2-ylethylamino)cycloheptane-1-carbonitrile
CID 62741305

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile (CID 81382206) is 2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile is C[C@@H](NC1CCCCCC1C#N)c1cccc(Br)c1.
What is the InChIKey of 2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The InChIKey is DBGYTPDQGGWAOE-XEBKBJJBSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-12(13-7-5-8-15(17)10-13)19-16-9-4-2-3-6-14(16)11-18/h5,7-8,10,12,14,16,19H,2-4,6,9H2,1H3/t12-,14?,16?/m1/s1.
What are the key properties of 2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile?
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile has a molecular weight of 321.26 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 81382206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).