3-[N-(9-bromononyl)anilino]propanenitrile

C18H27BrN2 — CID 105343582

IUPAC3-[N-(9-bromononyl)anilino]propanenitrile
SMILESN#CCCN(CCCCCCCCCBr)c1ccccc1
InChIInChI=1S/C18H27BrN2/c19-14-9-4-2-1-3-5-10-16-21(17-11-15-20)18-12-7-6-8-13-18/h6-8,12-13H,1-5,9-11,14,16-17H2
InChIKeyOEDFCWVSWOGNDW-UHFFFAOYSA-N
MW351.33 g/mol
LogP5.53
Rot. Bonds12

About 3-[N-(9-bromononyl)anilino]propanenitrile

3-[N-(9-bromononyl)anilino]propanenitrile (PubChem CID 105343582) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-[N-(9-bromononyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(9-bromononyl)anilino]propanenitrile
PubChem CID105343582
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name3-[N-(9-bromononyl)anilino]propanenitrile
SMILESN#CCCN(CCCCCCCCCBr)c1ccccc1
InChIInChI=1S/C18H27BrN2/c19-14-9-4-2-1-3-5-10-16-21(17-11-15-20)18-12-7-6-8-13-18/h6-8,12-13H,1-5,9-11,14,16-17H2
InChIKeyOEDFCWVSWOGNDW-UHFFFAOYSA-N
XLogP5.53
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(N-hept-6-enylanilino)propanenitrile
CID 107007214
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
5-[N-(2-cyanoethyl)anilino]pentanehydrazide
CID 63570456
3-[N-(3-oxopropyl)anilino]propanenitrile
CID 63040161
3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile
CID 65013488
4-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[bis(2-cyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-cyanoethyl)anilino]butanenitrile
CID 134558745
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
2-[N-(4-cyanobutyl)anilino]acetic acid
CID 54925845
3-[N-[2-(3-methoxypropoxy)ethyl]anilino]propanenitrile
CID 103179680
3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile
CID 64537136

Frequently Asked Questions

What is the IUPAC name of 3-[N-(9-bromononyl)anilino]propanenitrile?
The IUPAC name of 3-[N-(9-bromononyl)anilino]propanenitrile (CID 105343582) is 3-[N-(9-bromononyl)anilino]propanenitrile.
What is the SMILES notation for 3-[N-(9-bromononyl)anilino]propanenitrile?
The canonical SMILES for 3-[N-(9-bromononyl)anilino]propanenitrile is N#CCCN(CCCCCCCCCBr)c1ccccc1.
What is the InChIKey of 3-[N-(9-bromononyl)anilino]propanenitrile?
The InChIKey is OEDFCWVSWOGNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c19-14-9-4-2-1-3-5-10-16-21(17-11-15-20)18-12-7-6-8-13-18/h6-8,12-13H,1-5,9-11,14,16-17H2.
What are the key properties of 3-[N-(9-bromononyl)anilino]propanenitrile?
3-[N-(9-bromononyl)anilino]propanenitrile has a molecular weight of 351.33 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(9-bromononyl)anilino]propanenitrile is sourced from PubChem (CID 105343582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).