N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate

C17H31NO — CID 173448140

IUPACN,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate
SMILESCCN(CC)CCCCCCc1ccccc1C.O
InChIInChI=1S/C17H29N.H2O/c1-4-18(5-2)15-11-7-6-8-13-17-14-10-9-12-16(17)3;/h9-10,12,14H,4-8,11,13,15H2,1-3H3;1H2
InChIKeyZOSWXHSWEYZMOT-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.62
Rot. Bonds9

About N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate

N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate (PubChem CID 173448140) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate.

Molecular Properties

Compound NameN,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate
PubChem CID173448140
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC NameN,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate
SMILESCCN(CC)CCCCCCc1ccccc1C.O
InChIInChI=1S/C17H29N.H2O/c1-4-18(5-2)15-11-7-6-8-13-17-14-10-9-12-16(17)3;/h9-10,12,14H,4-8,11,13,15H2,1-3H3;1H2
InChIKeyZOSWXHSWEYZMOT-UHFFFAOYSA-N
XLogP3.62
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.62
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

N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate
CID 173447859
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
N,N-diethyl-16-naphthalen-1-ylhexadecan-1-amine
CID 70613686
N,N-diethyl-16-naphthalen-1-ylhexadecan-1-amine;hydrochloride
CID 174059357
N,N-diethyl-12-phenyldodecan-1-amine;hydrate
CID 173447962
N'-ethyl-N'-[(2-methylphenyl)methyl]pentane-1,5-diamine
CID 54965709
1-methyl-2-pentylbenzene
CID 524553
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate
CID 173448155
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
N,N-diethyl-17-phenylheptadecan-1-amine;hydrochloride
CID 173450606
N,N-diethyl-12-phenyldodecan-1-amine;hydrochloride
CID 173450518

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate?
The IUPAC name of N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate (CID 173448140) is N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate.
What is the SMILES notation for N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate?
The canonical SMILES for N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate is CCN(CC)CCCCCCc1ccccc1C.O.
What is the InChIKey of N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate?
The InChIKey is ZOSWXHSWEYZMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N.H2O/c1-4-18(5-2)15-11-7-6-8-13-17-14-10-9-12-16(17)3;/h9-10,12,14H,4-8,11,13,15H2,1-3H3;1H2.
What are the key properties of N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate?
N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate has a molecular weight of 265.44 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate is sourced from PubChem (CID 173448140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).