1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine

C19H30N2 — CID 65322123

IUPAC1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2CCCC3CCCC32)c(C)c1
InChIInChI=1S/C19H30N2/c1-3-17(20)13-15-9-10-18(14(2)12-15)21-11-5-7-16-6-4-8-19(16)21/h9-10,12,16-17,19H,3-8,11,13,20H2,1-2H3
InChIKeyAPHJPVMQNQXHKP-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.04
Rot. Bonds4

About 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine

1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine (PubChem CID 65322123) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine
PubChem CID65322123
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2CCCC3CCCC32)c(C)c1
InChIInChI=1S/C19H30N2/c1-3-17(20)13-15-9-10-18(14(2)12-15)21-11-5-7-16-6-4-8-19(16)21/h9-10,12,16-17,19H,3-8,11,13,20H2,1-2H3
InChIKeyAPHJPVMQNQXHKP-UHFFFAOYSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine?
The IUPAC name of 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine (CID 65322123) is 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine?
The canonical SMILES for 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine is CCC(N)Cc1ccc(N2CCCC3CCCC32)c(C)c1.
What is the InChIKey of 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine?
The InChIKey is APHJPVMQNQXHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-3-17(20)13-15-9-10-18(14(2)12-15)21-11-5-7-16-6-4-8-19(16)21/h9-10,12,16-17,19H,3-8,11,13,20H2,1-2H3.
What are the key properties of 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine?
1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine has a molecular weight of 286.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylphenyl]butan-2-amine is sourced from PubChem (CID 65322123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).