6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine

C27H39N3 — CID 167157045

IUPAC6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine
SMILESC=C(C)Cc1cc(CN2CCCC2)ccc1Cc1cc(CCCCC)c(N)nc1C
InChIInChI=1S/C27H39N3/c1-5-6-7-10-24-18-25(21(4)29-27(24)28)17-23-12-11-22(16-26(23)15-20(2)3)19-30-13-8-9-14-30/h11-12,16,18H,2,5-10,13-15,17,19H2,1,3-4H3,(H2,28,29)
InChIKeyPIDXJEBJALGKIK-UHFFFAOYSA-N
MW405.63 g/mol
LogP6.01
Rot. Bonds10

About 6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine

6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine (PubChem CID 167157045) has the molecular formula C27H39N3 and a molecular weight of 405.63 g/mol. Its IUPAC name is 6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine.

Molecular Properties

Compound Name6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine
PubChem CID167157045
Molecular FormulaC27H39N3
Molecular Weight405.63 g/mol
Exact Mass405.31
IUPAC Name6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine
SMILESC=C(C)Cc1cc(CN2CCCC2)ccc1Cc1cc(CCCCC)c(N)nc1C
InChIInChI=1S/C27H39N3/c1-5-6-7-10-24-18-25(21(4)29-27(24)28)17-23-12-11-22(16-26(23)15-20(2)3)19-30-13-8-9-14-30/h11-12,16,18H,2,5-10,13-15,17,19H2,1,3-4H3,(H2,28,29)
InChIKeyPIDXJEBJALGKIK-UHFFFAOYSA-N
XLogP6.01
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-pentyl-5-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyridin-2-amine
CID 167157088
5-[[4-[1-(dimethylamino)ethenyl]phenyl]methyl]-6-methyl-3-pentylpyridin-2-amine
CID 167157124
5-[2-(4-ethylphenyl)ethyl]-6-methyl-3-pentylpyridin-2-amine
CID 167157109
[2-[(6-amino-2-methyl-5-pentyl-3-pyridinyl)methyl]-5-[(dimethylamino)methyl]phenyl] acetate
CID 167157163
5-[[3-[(dimethylamino)methyl]phenyl]methyl]-6-methyl-3-pentylpyridin-2-amine
CID 167157059
1-[(3,4-diethylphenyl)methyl]pyrrolidine
CID 170618261
6-[(4-but-1-en-2-ylphenyl)methyl]-3-pentyl-1,5-naphthyridin-2-amine
CID 167157153
3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane
CID 159983743
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-2-octylphenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976779
4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline
CID 22919636
2-heptyl-1,4-bis[(2-methylphenyl)methyl]benzene
CID 22919353
4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline
CID 22919512

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine?
The IUPAC name of 6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine (CID 167157045) is 6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine.
What is the SMILES notation for 6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine?
The canonical SMILES for 6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine is C=C(C)Cc1cc(CN2CCCC2)ccc1Cc1cc(CCCCC)c(N)nc1C.
What is the InChIKey of 6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine?
The InChIKey is PIDXJEBJALGKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3/c1-5-6-7-10-24-18-25(21(4)29-27(24)28)17-23-12-11-22(16-26(23)15-20(2)3)19-30-13-8-9-14-30/h11-12,16,18H,2,5-10,13-15,17,19H2,1,3-4H3,(H2,28,29).
What are the key properties of 6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine?
6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine has a molecular weight of 405.63 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[[2-(2-methylprop-2-enyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-pentylpyridin-2-amine is sourced from PubChem (CID 167157045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).