N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine

C18H29N3 — CID 62281573

IUPACN-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(N2CCC3CCCCC3C2)ccn1
InChIInChI=1S/C18H29N3/c1-2-9-19-13-17-12-18(7-10-20-17)21-11-8-15-5-3-4-6-16(15)14-21/h7,10,12,15-16,19H,2-6,8-9,11,13-14H2,1H3
InChIKeyXLUBMQPPAZVFAV-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.60
Rot. Bonds5

About N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine

N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine (PubChem CID 62281573) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine
PubChem CID62281573
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC NameN-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(N2CCC3CCCCC3C2)ccn1
InChIInChI=1S/C18H29N3/c1-2-9-19-13-17-12-18(7-10-20-17)21-11-8-15-5-3-4-6-16(15)14-21/h7,10,12,15-16,19H,2-6,8-9,11,13-14H2,1H3
InChIKeyXLUBMQPPAZVFAV-UHFFFAOYSA-N
XLogP3.60
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-pyridinyl]methyl]propan-1-amine
CID 79945267
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methanol
CID 61255838
N-[[4-(3,4,5-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine
CID 114539949
N-[[4-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine
CID 62289577
N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62750277
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid
CID 43620518
N-(cyclopentylmethyl)-N-methyl-2-(propylaminomethyl)pyridin-4-amine
CID 63656716
1-[4-(4-ethylpiperidin-1-yl)-2-pyridinyl]-N-methylmethanamine
CID 62288899
N-[[4-(2-methylimidazol-1-yl)-2-pyridinyl]methyl]propan-1-amine
CID 55059175
N-[[4-[(1-methylpiperidin-2-yl)methoxy]-2-pyridinyl]methyl]propan-1-amine
CID 65469036
4-(3-bromopyrrolidin-1-yl)-2-ethylpyridine
CID 126993883
N-[[4-(3-methylpiperidin-1-yl)-2-pyridinyl]methyl]cyclopropanamine
CID 62284581

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine (CID 62281573) is N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine is CCCNCc1cc(N2CCC3CCCCC3C2)ccn1.
What is the InChIKey of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine?
The InChIKey is XLUBMQPPAZVFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-2-9-19-13-17-12-18(7-10-20-17)21-11-8-15-5-3-4-6-16(15)14-21/h7,10,12,15-16,19H,2-6,8-9,11,13-14H2,1H3.
What are the key properties of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine?
N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine has a molecular weight of 287.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 62281573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).