3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine

C10H19N3 — CID 116934629

IUPAC3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
SMILESCC(C)(CN)CC(N)c1cc[nH]c1
InChIInChI=1S/C10H19N3/c1-10(2,7-11)5-9(12)8-3-4-13-6-8/h3-4,6,9,13H,5,7,11-12H2,1-2H3
InChIKeyCETMBVPJZSPYLI-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.39
Rot. Bonds4

About 3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine

3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine (PubChem CID 116934629) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine.

Molecular Properties

Compound Name3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
PubChem CID116934629
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
SMILESCC(C)(CN)CC(N)c1cc[nH]c1
InChIInChI=1S/C10H19N3/c1-10(2,7-11)5-9(12)8-3-4-13-6-8/h3-4,6,9,13H,5,7,11-12H2,1-2H3
InChIKeyCETMBVPJZSPYLI-UHFFFAOYSA-N
XLogP1.39
TPSA67.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Nornicotine
CID 91462
3-(Pyrrolidin-2-yl)pyridine
CID 412
(R)-Nornicotine
CID 93047
(S)-nicotinium(1+)
CID 6919000
2-Pyridin-3-yl-9-aza-bicyclo[4.2.1]non-2-ene
CID 9815594
3-ethyl-1H-pyrrole
CID 258383
2-Pyridin-3-yl-9-aza-bicyclo[4.2.1]non-2-ene(DUB-165)
CID 44266824
2-tert-butyl-1H-pyrrole
CID 220945
1-(1H-pyrrol-3-yl)propan-2-amine
CID 13437356
4-methyl-2-phenyl-1H-pyrrole
CID 12436850
(-)-Nornicotine
CID 6950513
2-Methyl-3-amylpyrrole
CID 3082128

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine?
The IUPAC name of 3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine (CID 116934629) is 3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine.
What is the SMILES notation for 3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine?
The canonical SMILES for 3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine is CC(C)(CN)CC(N)c1cc[nH]c1.
What is the InChIKey of 3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine?
The InChIKey is CETMBVPJZSPYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-10(2,7-11)5-9(12)8-3-4-13-6-8/h3-4,6,9,13H,5,7,11-12H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine?
3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine has a molecular weight of 181.28 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine is sourced from PubChem (CID 116934629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).