1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine

C9H17N3 — CID 116948881

IUPAC1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine
SMILESCNC(CC(C)N)c1ccc[nH]1
InChIInChI=1S/C9H17N3/c1-7(10)6-9(11-2)8-4-3-5-12-8/h3-5,7,9,11-12H,6,10H2,1-2H3
InChIKeyLTEAOORJOWHHND-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.01
Rot. Bonds4

About 1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine

1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine (PubChem CID 116948881) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine
PubChem CID116948881
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine
SMILESCNC(CC(C)N)c1ccc[nH]1
InChIInChI=1S/C9H17N3/c1-7(10)6-9(11-2)8-4-3-5-12-8/h3-5,7,9,11-12H,6,10H2,1-2H3
InChIKeyLTEAOORJOWHHND-UHFFFAOYSA-N
XLogP1.01
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N,2-dimethyl-1-(1H-pyrrol-2-yl)propane-1,3-diamine
CID 116948725
1-(1H-pyrrol-2-yl)ethane-1,2-diamine
CID 55293480
2-(1-iodoethyl)-1H-pyrrole
CID 152827752
(1R)-1-(1H-pyrrol-2-yl)ethane-1,2-diamine;hydrochloride
CID 171201680
1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine
CID 116948954
N'-[1-(1H-pyrrol-2-yl)propyl]ethane-1,2-diamine
CID 70457656
3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid
CID 116957911
(1S)-1-(1H-pyrrol-2-yl)butan-1-amine
CID 96637438
1-N,2-N,2-trimethyl-1-(1H-pyrrol-2-yl)propane-1,2-diamine
CID 116954049
(3S)-1-[1-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 71637682
3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile
CID 116960694
4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid
CID 116938180

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine?
The IUPAC name of 1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine (CID 116948881) is 1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine?
The canonical SMILES for 1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine is CNC(CC(C)N)c1ccc[nH]1.
What is the InChIKey of 1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine?
The InChIKey is LTEAOORJOWHHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-7(10)6-9(11-2)8-4-3-5-12-8/h3-5,7,9,11-12H,6,10H2,1-2H3.
What are the key properties of 1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine?
1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine has a molecular weight of 167.26 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine is sourced from PubChem (CID 116948881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).