N-[3-(3-methylphenoxy)propyl]hexan-1-amine

C16H27NO — CID 82097595

IUPACN-[3-(3-methylphenoxy)propyl]hexan-1-amine
SMILESCCCCCCNCCCOc1cccc(C)c1
InChIInChI=1S/C16H27NO/c1-3-4-5-6-11-17-12-8-13-18-16-10-7-9-15(2)14-16/h7,9-10,14,17H,3-6,8,11-13H2,1-2H3
InChIKeyMTISIZNAQIKEEL-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.93
Rot. Bonds10

About N-[3-(3-methylphenoxy)propyl]hexan-1-amine

N-[3-(3-methylphenoxy)propyl]hexan-1-amine (PubChem CID 82097595) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)propyl]hexan-1-amine.

Molecular Properties

Compound NameN-[3-(3-methylphenoxy)propyl]hexan-1-amine
PubChem CID82097595
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[3-(3-methylphenoxy)propyl]hexan-1-amine
SMILESCCCCCCNCCCOc1cccc(C)c1
InChIInChI=1S/C16H27NO/c1-3-4-5-6-11-17-12-8-13-18-16-10-7-9-15(2)14-16/h7,9-10,14,17H,3-6,8,11-13H2,1-2H3
InChIKeyMTISIZNAQIKEEL-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
N-butyl-6-(3-methylphenoxy)hexan-1-amine
CID 2249508
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
N-(3-naphthalen-2-yloxypropyl)dodecan-1-amine
CID 10451764
N-butyl-5-(3-methoxyphenoxy)pentan-1-amine
CID 2247389
2-(3-methylphenoxy)ethyl-tri(nonyl)azanium
CID 21333683
1-methyl-3-[(Z)-undec-4-enoxy]benzene
CID 143691460
N-[2-(3-chlorophenoxy)ethyl]butan-1-amine
CID 60684753
2-(3-methylphenoxy)ethyl-trioctylazanium
CID 21333684
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylphenoxy)propyl]hexan-1-amine?
The IUPAC name of N-[3-(3-methylphenoxy)propyl]hexan-1-amine (CID 82097595) is N-[3-(3-methylphenoxy)propyl]hexan-1-amine.
What is the SMILES notation for N-[3-(3-methylphenoxy)propyl]hexan-1-amine?
The canonical SMILES for N-[3-(3-methylphenoxy)propyl]hexan-1-amine is CCCCCCNCCCOc1cccc(C)c1.
What is the InChIKey of N-[3-(3-methylphenoxy)propyl]hexan-1-amine?
The InChIKey is MTISIZNAQIKEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-4-5-6-11-17-12-8-13-18-16-10-7-9-15(2)14-16/h7,9-10,14,17H,3-6,8,11-13H2,1-2H3.
What are the key properties of N-[3-(3-methylphenoxy)propyl]hexan-1-amine?
N-[3-(3-methylphenoxy)propyl]hexan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenoxy)propyl]hexan-1-amine is sourced from PubChem (CID 82097595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).