2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile

C17H29N3 — CID 106713558

IUPAC2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile
SMILESCC(C)CNCc1ccn(CCCCC(C)(C)C#N)c1
InChIInChI=1S/C17H29N3/c1-15(2)11-19-12-16-7-10-20(13-16)9-6-5-8-17(3,4)14-18/h7,10,13,15,19H,5-6,8-9,11-12H2,1-4H3
InChIKeySYFBDXBKVWVTQX-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.95
Rot. Bonds9

About 2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile

2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile (PubChem CID 106713558) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile
PubChem CID106713558
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile
SMILESCC(C)CNCc1ccn(CCCCC(C)(C)C#N)c1
InChIInChI=1S/C17H29N3/c1-15(2)11-19-12-16-7-10-20(13-16)9-6-5-8-17(3,4)14-18/h7,10,13,15,19H,5-6,8-9,11-12H2,1-4H3
InChIKeySYFBDXBKVWVTQX-UHFFFAOYSA-N
XLogP3.95
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile
CID 66404601
6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
CID 106714533
6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
CID 106713566
N-methyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanamide
CID 66406621
2,2-dimethyl-3-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]propanoic acid
CID 79620778
ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate
CID 66405802
N-[[1-[2-(3-methoxypropoxy)ethyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 103181735
N-[[1-(methoxymethyl)pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66404189
2-methyl-N-[[1-(2-methylbutyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66406832
4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
CID 66406037
2-methyl-3-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]propanamide
CID 66404402
N-methyl-1-[1-(3-methylbutyl)pyrrol-3-yl]methanamine
CID 66404275

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile (CID 106713558) is 2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile is CC(C)CNCc1ccn(CCCCC(C)(C)C#N)c1.
What is the InChIKey of 2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile?
The InChIKey is SYFBDXBKVWVTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-15(2)11-19-12-16-7-10-20(13-16)9-6-5-8-17(3,4)14-18/h7,10,13,15,19H,5-6,8-9,11-12H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile?
2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile has a molecular weight of 275.44 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile is sourced from PubChem (CID 106713558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).