2-methyl-N-(1-phenylethoxy)heptan-3-amine

C16H27NO — CID 134926238

IUPAC2-methyl-N-(1-phenylethoxy)heptan-3-amine
SMILESCCCCC(NOC(C)c1ccccc1)C(C)C
InChIInChI=1S/C16H27NO/c1-5-6-12-16(13(2)3)17-18-14(4)15-10-8-7-9-11-15/h7-11,13-14,16-17H,5-6,12H2,1-4H3
InChIKeyYJYTTXITYJFXQE-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.48
Rot. Bonds8

About 2-methyl-N-(1-phenylethoxy)heptan-3-amine

2-methyl-N-(1-phenylethoxy)heptan-3-amine (PubChem CID 134926238) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-methyl-N-(1-phenylethoxy)heptan-3-amine.

Molecular Properties

Compound Name2-methyl-N-(1-phenylethoxy)heptan-3-amine
PubChem CID134926238
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-methyl-N-(1-phenylethoxy)heptan-3-amine
SMILESCCCCC(NOC(C)c1ccccc1)C(C)C
InChIInChI=1S/C16H27NO/c1-5-6-12-16(13(2)3)17-18-14(4)15-10-8-7-9-11-15/h7-11,13-14,16-17H,5-6,12H2,1-4H3
InChIKeyYJYTTXITYJFXQE-UHFFFAOYSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(1-phenylethoxy)hex-5-en-3-amine
CID 134994161
3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine
CID 101004920
N-[(1R)-1-phenylethoxy]decanamide
CID 174849050
1-decan-2-yloxyethylbenzene
CID 102455455
2,4-dimethyl-N-(1-phenylpentyl)pentan-3-amine
CID 10659103
5-methylundecan-6-ylbenzene
CID 173025924
N-(1-phenylethyl)hexan-2-amine
CID 43755937
1-pentoxyethylbenzene;hydrate
CID 174634303
10-phenyltetradecan-5-ylbenzene
CID 22891787
(1S)-1-phenylpentan-1-ol
CID 6992754
(1S)-N-methyl-1-phenylpentan-1-amine
CID 86314170
(1-pentyl-3-phenylheptyl)benzene
CID 154153436

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-phenylethoxy)heptan-3-amine?
The IUPAC name of 2-methyl-N-(1-phenylethoxy)heptan-3-amine (CID 134926238) is 2-methyl-N-(1-phenylethoxy)heptan-3-amine.
What is the SMILES notation for 2-methyl-N-(1-phenylethoxy)heptan-3-amine?
The canonical SMILES for 2-methyl-N-(1-phenylethoxy)heptan-3-amine is CCCCC(NOC(C)c1ccccc1)C(C)C.
What is the InChIKey of 2-methyl-N-(1-phenylethoxy)heptan-3-amine?
The InChIKey is YJYTTXITYJFXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-6-12-16(13(2)3)17-18-14(4)15-10-8-7-9-11-15/h7-11,13-14,16-17H,5-6,12H2,1-4H3.
What are the key properties of 2-methyl-N-(1-phenylethoxy)heptan-3-amine?
2-methyl-N-(1-phenylethoxy)heptan-3-amine has a molecular weight of 249.40 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-phenylethoxy)heptan-3-amine is sourced from PubChem (CID 134926238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).