3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine

C12H22N2 — CID 79829614

IUPAC3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine
SMILESCCCNCCC(C)(C)c1cc[nH]c1
InChIInChI=1S/C12H22N2/c1-4-7-13-9-6-12(2,3)11-5-8-14-10-11/h5,8,10,13-14H,4,6-7,9H2,1-3H3
InChIKeyVXZWKNAOISUJTM-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.68
Rot. Bonds6

About 3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine

3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine (PubChem CID 79829614) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine
PubChem CID79829614
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine
SMILESCCCNCCC(C)(C)c1cc[nH]c1
InChIInChI=1S/C12H22N2/c1-4-7-13-9-6-12(2,3)11-5-8-14-10-11/h5,8,10,13-14H,4,6-7,9H2,1-3H3
InChIKeyVXZWKNAOISUJTM-UHFFFAOYSA-N
XLogP2.68
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid
CID 115221241
[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]methanol
CID 115229652
3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023408
1-N,2-dimethyl-2-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]propane-1,2-diamine
CID 115133067
3-(2,6-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023147
2-methyl-N-(3-piperazin-1-ylpropyl)-2-(1H-pyrrol-3-yl)propan-1-amine
CID 115230643
3-methyl-3-(2,3,4,5,6-pentamethylphenyl)-N-propylbutan-1-amine
CID 79830467
N-ethyl-3-(4-fluorophenyl)-3-methylbutan-1-amine
CID 79830560
3-methyl-N-propyl-3-quinolin-3-ylbutan-1-amine
CID 81023267
ethyl formate;2-methyl-2-(1H-pyrrol-3-yl)propan-1-amine
CID 174493464
3-[2,4-di(propan-2-yl)phenyl]-3-methyl-N-propylbutan-1-amine
CID 79836887
3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine
CID 105350472

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine?
The IUPAC name of 3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine (CID 79829614) is 3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine?
The canonical SMILES for 3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine is CCCNCCC(C)(C)c1cc[nH]c1.
What is the InChIKey of 3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine?
The InChIKey is VXZWKNAOISUJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-4-7-13-9-6-12(2,3)11-5-8-14-10-11/h5,8,10,13-14H,4,6-7,9H2,1-3H3.
What are the key properties of 3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine?
3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine has a molecular weight of 194.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine is sourced from PubChem (CID 79829614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).