3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine

C17H28N2 — CID 115594019

IUPAC3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine
SMILESCC(C)(C)CCNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H28N2/c1-17(2,3)10-11-18-14-15-6-8-16(9-7-15)19-12-4-5-13-19/h6-9,18H,4-5,10-14H2,1-3H3
InChIKeyYIEOBCFHORLNEV-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.81
Rot. Bonds5

About 3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine

3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine (PubChem CID 115594019) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine
PubChem CID115594019
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Name3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine
SMILESCC(C)(C)CCNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H28N2/c1-17(2,3)10-11-18-14-15-6-8-16(9-7-15)19-12-4-5-13-19/h6-9,18H,4-5,10-14H2,1-3H3
InChIKeyYIEOBCFHORLNEV-UHFFFAOYSA-N
XLogP3.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 63226462
2-methylsulfanyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 63001311
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43767984
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
CID 54913869
2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 115632651
4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol
CID 111470651
N-[[4-(azocan-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63061073
2,2,2-trifluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43755063
2-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]ethanamine
CID 55378279
N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide
CID 106335032

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine (CID 115594019) is 3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine is CC(C)(C)CCNCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine?
The InChIKey is YIEOBCFHORLNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-17(2,3)10-11-18-14-15-6-8-16(9-7-15)19-12-4-5-13-19/h6-9,18H,4-5,10-14H2,1-3H3.
What are the key properties of 3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine?
3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine has a molecular weight of 260.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 115594019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).