4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile

C17H27N3 — CID 64586585

IUPAC4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile
SMILESCCCCN(CCC(C#N)NC(C)C)c1ccccc1
InChIInChI=1S/C17H27N3/c1-4-5-12-20(17-9-7-6-8-10-17)13-11-16(14-18)19-15(2)3/h6-10,15-16,19H,4-5,11-13H2,1-3H3
InChIKeyNRBFSSVZMBSSHT-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.57
Rot. Bonds9

About 4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile

4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile (PubChem CID 64586585) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile
PubChem CID64586585
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile
SMILESCCCCN(CCC(C#N)NC(C)C)c1ccccc1
InChIInChI=1S/C17H27N3/c1-4-5-12-20(17-9-7-6-8-10-17)13-11-16(14-18)19-15(2)3/h6-10,15-16,19H,4-5,11-13H2,1-3H3
InChIKeyNRBFSSVZMBSSHT-UHFFFAOYSA-N
XLogP3.57
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N-ethyl-3-methylanilino)-2-(propan-2-ylamino)butanenitrile
CID 63030054
N-butyl-N-(2-methylpentyl)aniline
CID 23123551
N-(3-methylheptyl)-N-propylaniline
CID 67790396
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
2-(benzhydrylamino)hexanenitrile
CID 135055567
1-N-butyl-1-N-phenyl-2-N-propylbutane-1,2-diamine
CID 64585190
1-N-butyl-1-N-phenylpropane-1,2-diamine
CID 64584797
N,N-dibutylaniline;propane;prop-1-ene
CID 142114632
N,N-dibutylaniline;perchloric acid
CID 71443116
N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine
CID 64584472
[4-(dibutylamino)phenyl]-triphenylphosphanium
CID 102170052

Frequently Asked Questions

What is the IUPAC name of 4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile (CID 64586585) is 4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile is CCCCN(CCC(C#N)NC(C)C)c1ccccc1.
What is the InChIKey of 4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is NRBFSSVZMBSSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-4-5-12-20(17-9-7-6-8-10-17)13-11-16(14-18)19-15(2)3/h6-10,15-16,19H,4-5,11-13H2,1-3H3.
What are the key properties of 4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile?
4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 273.42 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 64586585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).