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

C19H30N2 — CID 65319981

IUPACN-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(N2CCCC3CCCC32)ccc1CNC(C)C
InChIInChI=1S/C19H30N2/c1-14(2)20-13-17-9-10-18(12-15(17)3)21-11-5-7-16-6-4-8-19(16)21/h9-10,12,14,16,19-20H,4-8,11,13H2,1-3H3
InChIKeyKNXOHBSUNYVQMY-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.26
Rot. Bonds4

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

N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine (PubChem CID 65319981) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine
PubChem CID65319981
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC NameN-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(N2CCCC3CCCC32)ccc1CNC(C)C
InChIInChI=1S/C19H30N2/c1-14(2)20-13-17-9-10-18(12-15(17)3)21-11-5-7-16-6-4-8-19(16)21/h9-10,12,14,16,19-20H,4-8,11,13H2,1-3H3
InChIKeyKNXOHBSUNYVQMY-UHFFFAOYSA-N
XLogP4.26
TPSA15.27 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 ≤ 54.26
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'}

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Related Compounds

N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62128617
1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine
CID 82751076
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 62134031
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 116635458
N-[[4-(4-ethylpiperidin-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62134046
N,N-dimethyl-1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-amine
CID 63165115
N-[[2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]propan-2-amine
CID 66370743
N-[[6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 80638431
3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
CID 63602571
N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 114538629
N-[[4-(2-ethylmorpholin-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62135020
N-[[4-(2,3-dihydroindol-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62135686

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine (CID 65319981) is N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine is Cc1cc(N2CCCC3CCCC32)ccc1CNC(C)C.
What is the InChIKey of N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine?
The InChIKey is KNXOHBSUNYVQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-14(2)20-13-17-9-10-18(12-15(17)3)21-11-5-7-16-6-4-8-19(16)21/h9-10,12,14,16,19-20H,4-8,11,13H2,1-3H3.
What are the key properties of N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine?
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine has a molecular weight of 286.46 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 65319981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).