4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine

C29H35ClN2O — CID 129251864

IUPAC4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine
SMILESCC(CCCN)c1ccc(Cl)c(CN2C=C(C3CC3)C(c3ccccc3OC3CC3)=CC2)c1
InChIInChI=1S/C29H35ClN2O/c1-20(5-4-15-31)22-10-13-28(30)23(17-22)18-32-16-14-25(27(19-32)21-8-9-21)26-6-2-3-7-29(26)33-24-11-12-24/h2-3,6-7,10,13-14,17,19-21,24H,4-5,8-9,11-12,15-16,18,31H2,1H3
InChIKeyGHFCEEBZPPNNCV-UHFFFAOYSA-N
MW463.07 g/mol
LogP6.92
Rot. Bonds10

About 4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine

4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine (PubChem CID 129251864) has the molecular formula C29H35ClN2O and a molecular weight of 463.07 g/mol. Its IUPAC name is 4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine.

Molecular Properties

Compound Name4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine
PubChem CID129251864
Molecular FormulaC29H35ClN2O
Molecular Weight463.07 g/mol
Exact Mass462.24
IUPAC Name4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine
SMILESCC(CCCN)c1ccc(Cl)c(CN2C=C(C3CC3)C(c3ccccc3OC3CC3)=CC2)c1
InChIInChI=1S/C29H35ClN2O/c1-20(5-4-15-31)22-10-13-28(30)23(17-22)18-32-16-14-25(27(19-32)21-8-9-21)26-6-2-3-7-29(26)33-24-11-12-24/h2-3,6-7,10,13-14,17,19-21,24H,4-5,8-9,11-12,15-16,18,31H2,1H3
InChIKeyGHFCEEBZPPNNCV-UHFFFAOYSA-N
XLogP6.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.07
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine?
The IUPAC name of 4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine (CID 129251864) is 4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine.
What is the SMILES notation for 4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine?
The canonical SMILES for 4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine is CC(CCCN)c1ccc(Cl)c(CN2C=C(C3CC3)C(c3ccccc3OC3CC3)=CC2)c1.
What is the InChIKey of 4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine?
The InChIKey is GHFCEEBZPPNNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O/c1-20(5-4-15-31)22-10-13-28(30)23(17-22)18-32-16-14-25(27(19-32)21-8-9-21)26-6-2-3-7-29(26)33-24-11-12-24/h2-3,6-7,10,13-14,17,19-21,24H,4-5,8-9,11-12,15-16,18,31H2,1H3.
What are the key properties of 4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine?
4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine has a molecular weight of 463.07 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[[5-cyclopropyl-4-(2-cyclopropyloxyphenyl)-2H-pyridin-1-yl]methyl]phenyl]pentan-1-amine is sourced from PubChem (CID 129251864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).