N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine

C12H18N2 — CID 115654846

IUPACN-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cccn1C
InChIInChI=1S/C12H18N2/c1-4-7-11(5-2)13-10-12-8-6-9-14(12)3/h1,6,8-9,11,13H,5,7,10H2,2-3H3
InChIKeyPSOQXOQNLDSHBO-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.92
Rot. Bonds5

About N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine

N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine (PubChem CID 115654846) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine
PubChem CID115654846
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cccn1C
InChIInChI=1S/C12H18N2/c1-4-7-11(5-2)13-10-12-8-6-9-14(12)3/h1,6,8-9,11,13H,5,7,10H2,2-3H3
InChIKeyPSOQXOQNLDSHBO-UHFFFAOYSA-N
XLogP1.92
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methyltriazol-4-yl)methyl]hex-5-yn-3-amine
CID 115682761
N-[(3-methylfuran-2-yl)methyl]hex-5-yn-3-amine
CID 115654777
1-N,1-N,4-trimethyl-2-N-[(1-methylpyrrol-2-yl)methyl]pentane-1,2-diamine
CID 55039852
3-[(1-methylpyrrol-2-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449623
(2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol
CID 79249305
N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine
CID 115654879
N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine
CID 115654930
N-[(2-methyltetrazol-5-yl)methyl]hex-5-yn-3-amine
CID 107042699
N-ethylhex-5-yn-3-amine
CID 62233887
N-methoxy-1-(1-methylpyrrol-2-yl)methanamine
CID 82706215
N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine
CID 115654900
N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642858

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine (CID 115654846) is N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1cccn1C.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine?
The InChIKey is PSOQXOQNLDSHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-4-7-11(5-2)13-10-12-8-6-9-14(12)3/h1,6,8-9,11,13H,5,7,10H2,2-3H3.
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine?
N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine has a molecular weight of 190.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 115654846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).