N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate

C21H39NO — CID 173447859

IUPACN,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate
SMILESCc1ccccc1CCCCCCCCCCCCN(C)C.O
InChIInChI=1S/C21H37N.H2O/c1-20-16-13-14-18-21(20)17-12-10-8-6-4-5-7-9-11-15-19-22(2)3;/h13-14,16,18H,4-12,15,17,19H2,1-3H3;1H2
InChIKeyLOCLVKBOHPPGJB-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.18
Rot. Bonds13

About N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate

N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate (PubChem CID 173447859) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate.

Molecular Properties

Compound NameN,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate
PubChem CID173447859
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC NameN,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate
SMILESCc1ccccc1CCCCCCCCCCCCN(C)C.O
InChIInChI=1S/C21H37N.H2O/c1-20-16-13-14-18-21(20)17-12-10-8-6-4-5-7-9-11-15-19-22(2)3;/h13-14,16,18H,4-12,15,17,19H2,1-3H3;1H2
InChIKeyLOCLVKBOHPPGJB-UHFFFAOYSA-N
XLogP5.18
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 22919877
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N,N-dimethyl-16-naphthalen-1-ylhexadecan-1-amine;hydrochloride
CID 174059419
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
1-methyl-2-pentylbenzene
CID 524553
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
3-(2-bromo-3-methylphenyl)-N,N-dimethylpropan-1-amine
CID 163375747
1-methyl-2-[5-(4-methylphenyl)pentyl]benzene
CID 173152052
N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256
1-methyl-2-oct-7-enylbenzene
CID 18786509
1-butyl-2-methylbenzene;ethane;propane
CID 142102479

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate?
The IUPAC name of N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate (CID 173447859) is N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate.
What is the SMILES notation for N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate?
The canonical SMILES for N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate is Cc1ccccc1CCCCCCCCCCCCN(C)C.O.
What is the InChIKey of N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate?
The InChIKey is LOCLVKBOHPPGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N.H2O/c1-20-16-13-14-18-21(20)17-12-10-8-6-4-5-7-9-11-15-19-22(2)3;/h13-14,16,18H,4-12,15,17,19H2,1-3H3;1H2.
What are the key properties of N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate?
N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate has a molecular weight of 321.55 g/mol, XLogP of 5.18, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate is sourced from PubChem (CID 173447859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).