1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine

C23H31N5O — CID 1439003

IUPAC1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine
SMILESCC(C)(C)c1ccc(CN(Cc2ccco2)Cc2nnnn2C2CCCC2)cc1
InChIInChI=1S/C23H31N5O/c1-23(2,3)19-12-10-18(11-13-19)15-27(16-21-9-6-14-29-21)17-22-24-25-26-28(22)20-7-4-5-8-20/h6,9-14,20H,4-5,7-8,15-17H2,1-3H3
InChIKeyJVLGQDDHLXXDIU-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.88
Rot. Bonds7

About 1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine

1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine (PubChem CID 1439003) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine
PubChem CID1439003
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine
SMILESCC(C)(C)c1ccc(CN(Cc2ccco2)Cc2nnnn2C2CCCC2)cc1
InChIInChI=1S/C23H31N5O/c1-23(2,3)19-12-10-18(11-13-19)15-27(16-21-9-6-14-29-21)17-22-24-25-26-28(22)20-7-4-5-8-20/h6,9-14,20H,4-5,7-8,15-17H2,1-3H3
InChIKeyJVLGQDDHLXXDIU-UHFFFAOYSA-N
XLogP4.88
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine (CID 1439003) is 1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine is CC(C)(C)c1ccc(CN(Cc2ccco2)Cc2nnnn2C2CCCC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine?
The InChIKey is JVLGQDDHLXXDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-23(2,3)19-12-10-18(11-13-19)15-27(16-21-9-6-14-29-21)17-22-24-25-26-28(22)20-7-4-5-8-20/h6,9-14,20H,4-5,7-8,15-17H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine?
1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine has a molecular weight of 393.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[(1-cyclopentyltetrazol-5-yl)methyl]-N-(furan-2-ylmethyl)methanamine is sourced from PubChem (CID 1439003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).