3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile

C11H21BrN2 — CID 64997821

IUPAC3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile
SMILESCCC(CBr)CN(CCC#N)C(C)C
InChIInChI=1S/C11H21BrN2/c1-4-11(8-12)9-14(10(2)3)7-5-6-13/h10-11H,4-5,7-9H2,1-3H3
InChIKeyCWASKTTVEGLMKA-UHFFFAOYSA-N
MW261.21 g/mol
LogP3.03
Rot. Bonds7

About 3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile

3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile (PubChem CID 64997821) has the molecular formula C11H21BrN2 and a molecular weight of 261.21 g/mol. Its IUPAC name is 3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile
PubChem CID64997821
Molecular FormulaC11H21BrN2
Molecular Weight261.21 g/mol
Exact Mass260.09
IUPAC Name3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile
SMILESCCC(CBr)CN(CCC#N)C(C)C
InChIInChI=1S/C11H21BrN2/c1-4-11(8-12)9-14(10(2)3)7-5-6-13/h10-11H,4-5,7-9H2,1-3H3
InChIKeyCWASKTTVEGLMKA-UHFFFAOYSA-N
XLogP3.03
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-2-(diethylamino)-4-methylpentanenitrile
CID 13203919
N-(3-bromopropyl)-N,3-dimethylbutan-2-amine
CID 61287756
N-(4-bromobutyl)-N,3-dimethylbutan-2-amine
CID 61287760
3-[4-Bromobutyl(ethyl)amino]propanenitrile
CID 61575989
3-[3-Bromopropyl(ethyl)amino]-2-methylpropanenitrile
CID 61577203
3-[4-Bromobutyl(ethyl)amino]-2-methylpropanenitrile
CID 61577207
3-[3-Bromopropyl(methyl)amino]-2-methylpropanenitrile
CID 61577424
3-[4-Bromobutyl(methyl)amino]-2-methylpropanenitrile
CID 61577452
3-[3-Bromopropyl(propan-2-yl)amino]propanenitrile
CID 61585566
3-[4-Bromobutyl(propan-2-yl)amino]propanenitrile
CID 61585597
3-[3-Methylbutyl(propan-2-yl)amino]propanenitrile
CID 61585932
4-bromo-N-(2-methylpropyl)-N-propan-2-ylbutan-1-amine
CID 61591274

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile (CID 64997821) is 3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile is CCC(CBr)CN(CCC#N)C(C)C.
What is the InChIKey of 3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile?
The InChIKey is CWASKTTVEGLMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2/c1-4-11(8-12)9-14(10(2)3)7-5-6-13/h10-11H,4-5,7-9H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile?
3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile has a molecular weight of 261.21 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)butyl-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 64997821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).