3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine

C17H28N2 — CID 83962751

IUPAC3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine
SMILESCC(C)CCNCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H28N2/c1-15(2)9-10-18-13-16-5-7-17(8-6-16)14-19-11-3-4-12-19/h5-8,15,18H,3-4,9-14H2,1-2H3
InChIKeyUZRVBMOQYVXSNK-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.42
Rot. Bonds7

About 3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine

3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine (PubChem CID 83962751) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine
PubChem CID83962751
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine
SMILESCC(C)CCNCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H28N2/c1-15(2)9-10-18-13-16-5-7-17(8-6-16)14-19-11-3-4-12-19/h5-8,15,18H,3-4,9-14H2,1-2H3
InChIKeyUZRVBMOQYVXSNK-UHFFFAOYSA-N
XLogP3.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.42
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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55069752
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62438547
3-methoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962726
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
CID 54913869
2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 60962171
3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962809
N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397
N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]propan-2-amine
CID 105346654
[4-(pyrrolidin-1-ylmethyl)phenyl]methylhydrazine
CID 53275144
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]hydroxylamine
CID 82610599
3-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]butan-1-amine
CID 102536485
[4-(piperidin-1-ylmethyl)phenyl]methylhydrazine
CID 53275153

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine?
The IUPAC name of 3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine (CID 83962751) is 3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine is CC(C)CCNCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine?
The InChIKey is UZRVBMOQYVXSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-15(2)9-10-18-13-16-5-7-17(8-6-16)14-19-11-3-4-12-19/h5-8,15,18H,3-4,9-14H2,1-2H3.
What are the key properties of 3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine?
3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine has a molecular weight of 260.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 83962751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).