N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate

C14H25NO — CID 173447958

IUPACN,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate
SMILESCc1ccc(CCCCCN(C)C)cc1.O
InChIInChI=1S/C14H23N.H2O/c1-13-8-10-14(11-9-13)7-5-4-6-12-15(2)3;/h8-11H,4-7,12H2,1-3H3;1H2
InChIKeyKGEUNXLWSGEVAI-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.44
Rot. Bonds6

About N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate

N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate (PubChem CID 173447958) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate.

Molecular Properties

Compound NameN,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate
PubChem CID173447958
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC NameN,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate
SMILESCc1ccc(CCCCCN(C)C)cc1.O
InChIInChI=1S/C14H23N.H2O/c1-13-8-10-14(11-9-13)7-5-4-6-12-15(2)3;/h8-11H,4-7,12H2,1-3H3;1H2
InChIKeyKGEUNXLWSGEVAI-UHFFFAOYSA-N
XLogP2.44
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.44
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-7-phenylheptan-1-amine;hydrate
CID 173447731
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256
17-(4-ethenylphenyl)-N,N-dimethylheptadecan-1-amine
CID 178066852
1-methyl-4-octylbenzene
CID 11052746
4-(4-ethynylphenyl)-N,N-dimethylbutan-1-amine
CID 139494263
[4-[4-(dimethylamino)butyl]phenyl]boronic acid
CID 71307608
N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate
CID 173448155
1-(5-fluoropentyl)-4-methylbenzene
CID 172812127
13-(3,4-dichlorophenyl)-N,N-dimethyltridecan-1-amine
CID 53446484
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate?
The IUPAC name of N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate (CID 173447958) is N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate.
What is the SMILES notation for N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate?
The canonical SMILES for N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate is Cc1ccc(CCCCCN(C)C)cc1.O.
What is the InChIKey of N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate?
The InChIKey is KGEUNXLWSGEVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N.H2O/c1-13-8-10-14(11-9-13)7-5-4-6-12-15(2)3;/h8-11H,4-7,12H2,1-3H3;1H2.
What are the key properties of N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate?
N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate has a molecular weight of 223.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(4-methylphenyl)pentan-1-amine;hydrate is sourced from PubChem (CID 173447958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).