N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline

C27H39N3 — CID 71492460

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline
SMILESCCCCCCCCCCCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1
InChIInChI=1S/C27H39N3/c1-3-4-5-6-7-8-9-10-11-14-21-30(24-19-17-23(2)18-20-24)22-27-28-25-15-12-13-16-26(25)29-27/h12-13,15-20H,3-11,14,21-22H2,1-2H3,(H,28,29)
InChIKeyKELCQTYJEGNJNT-UHFFFAOYSA-N
MW405.63 g/mol
LogP7.80
Rot. Bonds14

About N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline

N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline (PubChem CID 71492460) has the molecular formula C27H39N3 and a molecular weight of 405.63 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline
PubChem CID71492460
Molecular FormulaC27H39N3
Molecular Weight405.63 g/mol
Exact Mass405.31
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline
SMILESCCCCCCCCCCCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1
InChIInChI=1S/C27H39N3/c1-3-4-5-6-7-8-9-10-11-14-21-30(24-19-17-23(2)18-20-24)22-27-28-25-15-12-13-16-26(25)29-27/h12-13,15-20H,3-11,14,21-22H2,1-2H3,(H,28,29)
InChIKeyKELCQTYJEGNJNT-UHFFFAOYSA-N
XLogP7.80
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-propylaniline
CID 71494889
N-(1H-benzimidazol-2-ylmethyl)-N-ethylbutan-1-amine
CID 82335815
N,N-diheptyl-4-methylaniline
CID 20558578
N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 71492459
2-docosyl-1H-benzimidazole
CID 141189761
2-[1H-benzimidazol-2-ylmethyl(butyl)amino]ethanol
CID 60689151
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
2-(2-decylsulfanylethyl)-1H-benzimidazole
CID 139610484
N,N-bis(1H-benzimidazol-2-ylmethyl)-2-propylaniline;chromium
CID 87784847
2-(pentoxymethyl)-1H-benzimidazole
CID 139950764
2-[1H-benzimidazol-2-ylmethyl(propyl)amino]ethanol
CID 60691476

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline (CID 71492460) is N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline is CCCCCCCCCCCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline?
The InChIKey is KELCQTYJEGNJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3/c1-3-4-5-6-7-8-9-10-11-14-21-30(24-19-17-23(2)18-20-24)22-27-28-25-15-12-13-16-26(25)29-27/h12-13,15-20H,3-11,14,21-22H2,1-2H3,(H,28,29).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline?
N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline has a molecular weight of 405.63 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline is sourced from PubChem (CID 71492460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).