N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine

C17H24N2 — CID 79109106

IUPACN-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ccccc2C)c1
InChIInChI=1S/C17H24N2/c1-4-7-17(18-3)16-10-11-19(13-16)12-15-9-6-5-8-14(15)2/h5-6,8-11,13,17-18H,4,7,12H2,1-3H3
InChIKeyCCJCVDKRXVIYBN-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.91
Rot. Bonds6

About N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine

N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79109106) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
PubChem CID79109106
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC NameN-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ccccc2C)c1
InChIInChI=1S/C17H24N2/c1-4-7-17(18-3)16-10-11-19(13-16)12-15-9-6-5-8-14(15)2/h5-6,8-11,13,17-18H,4,7,12H2,1-3H3
InChIKeyCCJCVDKRXVIYBN-UHFFFAOYSA-N
XLogP3.91
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine (CID 79109106) is N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine is CCCC(NC)c1ccn(Cc2ccccc2C)c1.
What is the InChIKey of N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is CCJCVDKRXVIYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-4-7-17(18-3)16-10-11-19(13-16)12-15-9-6-5-8-14(15)2/h5-6,8-11,13,17-18H,4,7,12H2,1-3H3.
What are the key properties of N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine?
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 256.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79109106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).