1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine

C31H43N3 — CID 70525821

IUPAC1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESCCCCCCCCCCCCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C31H43N3/c1-2-3-4-5-6-7-8-9-10-11-16-28-19-21-29(22-20-28)25-34(26-30-17-12-14-23-32-30)27-31-18-13-15-24-33-31/h12-15,17-24H,2-11,16,25-27H2,1H3
InChIKeyYXNWTTSGHWPEAL-UHFFFAOYSA-N
MW457.71 g/mol
LogP8.14
Rot. Bonds17

About 1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine

1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 70525821) has the molecular formula C31H43N3 and a molecular weight of 457.71 g/mol. Its IUPAC name is 1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine
PubChem CID70525821
Molecular FormulaC31H43N3
Molecular Weight457.71 g/mol
Exact Mass457.35
IUPAC Name1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESCCCCCCCCCCCCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C31H43N3/c1-2-3-4-5-6-7-8-9-10-11-16-28-19-21-29(22-20-28)25-34(26-30-17-12-14-23-32-30)27-31-18-13-15-24-33-31/h12-15,17-24H,2-11,16,25-27H2,1H3
InChIKeyYXNWTTSGHWPEAL-UHFFFAOYSA-N
XLogP8.14
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dizinc;N-[[2-[6-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(4-nonylphenyl)phenoxy]hexoxy]-5-(4-nonylphenyl)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 167379208
2-undecylpyridine
CID 66882765
2-tetradecylpyridine;hydrochloride
CID 45489746
2-hexadecylpyridine;hydrate
CID 141211108
azanium;2-tetradecylpyridine;bromide
CID 157411341
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
chromium;2-pentylpyridine;hydrochloride
CID 175220071
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
2-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 144884135
hydroxymethanone;2-undecylpyridine;zinc
CID 87363330
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287

Frequently Asked Questions

What is the IUPAC name of 1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine (CID 70525821) is 1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine is CCCCCCCCCCCCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of 1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine?
The InChIKey is YXNWTTSGHWPEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3/c1-2-3-4-5-6-7-8-9-10-11-16-28-19-21-29(22-20-28)25-34(26-30-17-12-14-23-32-30)27-31-18-13-15-24-33-31/h12-15,17-24H,2-11,16,25-27H2,1H3.
What are the key properties of 1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine?
1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 457.71 g/mol, XLogP of 8.14, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 70525821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).