N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine

C12H18N2 — CID 66415005

IUPACN-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1ccn(CC)c1
InChIInChI=1S/C12H18N2/c1-5-12(3,4)13-9-11-7-8-14(6-2)10-11/h1,7-8,10,13H,6,9H2,2-4H3
InChIKeyCWNYSJWZZTYMJP-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.01
Rot. Bonds4

About N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine

N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine (PubChem CID 66415005) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine
PubChem CID66415005
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC NameN-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1ccn(CC)c1
InChIInChI=1S/C12H18N2/c1-5-12(3,4)13-9-11-7-8-14(6-2)10-11/h1,7-8,10,13H,6,9H2,2-4H3
InChIKeyCWNYSJWZZTYMJP-UHFFFAOYSA-N
XLogP2.01
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.01
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

2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine
CID 66415006
N-[(4-ethylphenyl)methyl]-2-methylbut-3-yn-2-amine
CID 63997117
2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol
CID 103270501
N-[[1-(3,3-dimethylbutyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66404786
N-[(1-ethylpyrrol-3-yl)methyl]-2-iodoaniline
CID 66398837
N-ethoxy-1-(1-ethylpyrrol-3-yl)methanamine
CID 82706620
N-[(1-ethylpyrrol-3-yl)methyl]pyrrol-1-amine
CID 79091051
2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine
CID 66407241
N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66404585
N-[(1-ethylpyrrol-3-yl)methyl]-2-piperidin-1-ylaniline
CID 66400281
2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile
CID 107803182
5-[(1-ethylpyrrol-3-yl)methylamino]naphthalen-1-ol
CID 66416710

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine?
The IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine (CID 66415005) is N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine is C#CC(C)(C)NCc1ccn(CC)c1.
What is the InChIKey of N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine?
The InChIKey is CWNYSJWZZTYMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-5-12(3,4)13-9-11-7-8-14(6-2)10-11/h1,7-8,10,13H,6,9H2,2-4H3.
What are the key properties of N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine?
N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine has a molecular weight of 190.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 66415005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).