N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride

C32H52ClNO — CID 173370978

IUPACN,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride
SMILESCCCCCCCCCCCCCCOC(C)N(Cc1ccccc1C)Cc1ccccc1C.Cl
InChIInChI=1S/C32H51NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20-25-34-30(4)33(26-31-23-18-16-21-28(31)2)27-32-24-19-17-22-29(32)3;/h16-19,21-24,30H,5-15,20,25-27H2,1-4H3;1H
InChIKeySYYYTZJLVBNILL-UHFFFAOYSA-N
MW502.23 g/mol
LogP9.79
Rot. Bonds19

About N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride

N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride (PubChem CID 173370978) has the molecular formula C32H52ClNO and a molecular weight of 502.23 g/mol. Its IUPAC name is N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride
PubChem CID173370978
Molecular FormulaC32H52ClNO
Molecular Weight502.23 g/mol
Exact Mass501.37
IUPAC NameN,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride
SMILESCCCCCCCCCCCCCCOC(C)N(Cc1ccccc1C)Cc1ccccc1C.Cl
InChIInChI=1S/C32H51NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20-25-34-30(4)33(26-31-23-18-16-21-28(31)2)27-32-24-19-17-22-29(32)3;/h16-19,21-24,30H,5-15,20,25-27H2,1-4H3;1H
InChIKeySYYYTZJLVBNILL-UHFFFAOYSA-N
XLogP9.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.23
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 48652357
1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate
CID 19819121
1-(2-heptoxyphenyl)-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 54807811
1-methyl-2-pentylbenzene
CID 524553
(2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93164988
1-(4-hexoxyphenyl)-N-[2-(2-methylphenyl)ethyl]propan-1-amine
CID 54807525
1-methyl-2-pentadecoxybenzene
CID 154641785
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride
CID 173320514
(2-methylphenyl)methyl dioctyl phosphate
CID 139795424
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride?
The IUPAC name of N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride (CID 173370978) is N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride.
What is the SMILES notation for N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride?
The canonical SMILES for N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride is CCCCCCCCCCCCCCOC(C)N(Cc1ccccc1C)Cc1ccccc1C.Cl.
What is the InChIKey of N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride?
The InChIKey is SYYYTZJLVBNILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20-25-34-30(4)33(26-31-23-18-16-21-28(31)2)27-32-24-19-17-22-29(32)3;/h16-19,21-24,30H,5-15,20,25-27H2,1-4H3;1H.
What are the key properties of N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride?
N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride has a molecular weight of 502.23 g/mol, XLogP of 9.79, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2-methylphenyl)methyl]-1-tetradecoxyethanamine;hydrochloride is sourced from PubChem (CID 173370978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).