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

C17H24N2 — CID 133195945

IUPACN-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine
SMILESCCCCNCc1cccn1C(C)c1ccccc1
InChIInChI=1S/C17H24N2/c1-3-4-12-18-14-17-11-8-13-19(17)15(2)16-9-6-5-7-10-16/h5-11,13,15,18H,3-4,12,14H2,1-2H3
InChIKeyXRNDRWKQYDDWST-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.99
Rot. Bonds7

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

N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine (PubChem CID 133195945) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine
PubChem CID133195945
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC NameN-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine
SMILESCCCCNCc1cccn1C(C)c1ccccc1
InChIInChI=1S/C17H24N2/c1-3-4-12-18-14-17-11-8-13-19(17)15(2)16-9-6-5-7-10-16/h5-11,13,15,18H,3-4,12,14H2,1-2H3
InChIKeyXRNDRWKQYDDWST-UHFFFAOYSA-N
XLogP3.99
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-propylpyrrol-2-yl)methyl]pentan-1-amine
CID 66411473
N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride
CID 17331302
N-[[3-(1-phenylethyl)imidazol-4-yl]methyl]ethanamine
CID 66148577
azane;N-benzylbutan-1-amine
CID 175388745
cumene;N-octadecyloctadecan-1-amine
CID 67656725
N-butyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23394686
3-phenyl-N-[(1-propylpyrrol-2-yl)methyl]propan-1-amine
CID 66411689
N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine
CID 66444605
3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 115574170
N-benzylbutan-1-amine;ethane;ethene
CID 143478756
N-[[1-(difluoromethyl)pyrrol-2-yl]methyl]-2-methylpropan-1-amine
CID 66402051
N-[(1-methylpyrrol-2-yl)methyl]-3-phenylpropan-1-amine
CID 46398450

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine?
The IUPAC name of N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine (CID 133195945) is N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine is CCCCNCc1cccn1C(C)c1ccccc1.
What is the InChIKey of N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine?
The InChIKey is XRNDRWKQYDDWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-3-4-12-18-14-17-11-8-13-19(17)15(2)16-9-6-5-7-10-16/h5-11,13,15,18H,3-4,12,14H2,1-2H3.
What are the key properties of N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine?
N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine has a molecular weight of 256.39 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine is sourced from PubChem (CID 133195945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).