2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile

C12H15BrN2 — CID 81383830

IUPAC2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile
SMILESCCC(C#N)N[C@@H](C)c1ccccc1Br
InChIInChI=1S/C12H15BrN2/c1-3-10(8-14)15-9(2)11-6-4-5-7-12(11)13/h4-7,9-10,15H,3H2,1-2H3/t9-,10?/m0/s1
InChIKeyIROVOMCMQPOUAL-RGURZIINSA-N
MW267.17 g/mol
LogP3.40
Rot. Bonds4

About 2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile

2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile (PubChem CID 81383830) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile
PubChem CID81383830
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile
SMILESCCC(C#N)N[C@@H](C)c1ccccc1Br
InChIInChI=1S/C12H15BrN2/c1-3-10(8-14)15-9(2)11-6-4-5-7-12(11)13/h4-7,9-10,15H,3H2,1-2H3/t9-,10?/m0/s1
InChIKeyIROVOMCMQPOUAL-RGURZIINSA-N
XLogP3.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1R)-1-(2-bromophenyl)ethyl]amino]butanenitrile
CID 81383503
N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine
CID 104865346
3-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentanenitrile
CID 81383586
N-[1-(2-bromophenyl)ethyl]hexan-3-amine
CID 63477080
N-[(1R)-1-(2-bromophenyl)ethyl]-2-methylpentan-3-amine
CID 81378481
2-[1-[1-(2-bromophenyl)ethylamino]propyl]phenol
CID 43680009
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine
CID 81383471
N-[1-(2-bromophenyl)ethyl]-3-methylbutan-2-amine
CID 43131330
2-(2-bromophenyl)-2-(propan-2-ylamino)acetonitrile
CID 43151503
N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2-ethoxyphenyl)ethanamine
CID 81379133
N-[1-(2-bromophenyl)ethyl]-1-(4-fluorophenyl)propan-1-amine
CID 43680068
N-[(1R)-1-(2-bromophenyl)ethyl]-1-(4-ethylphenyl)propan-1-amine
CID 81378982

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile?
The IUPAC name of 2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile (CID 81383830) is 2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile.
What is the SMILES notation for 2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile?
The canonical SMILES for 2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile is CCC(C#N)N[C@@H](C)c1ccccc1Br.
What is the InChIKey of 2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile?
The InChIKey is IROVOMCMQPOUAL-RGURZIINSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-3-10(8-14)15-9(2)11-6-4-5-7-12(11)13/h4-7,9-10,15H,3H2,1-2H3/t9-,10?/m0/s1.
What are the key properties of 2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile?
2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile has a molecular weight of 267.17 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile is sourced from PubChem (CID 81383830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).