N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine

C20H35NO — CID 54797456

IUPACN-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine
SMILESCCCCCCCNCCOc1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C20H35NO/c1-5-7-8-9-10-15-21-16-17-22-19-13-11-18(12-14-19)20(3,4)6-2/h11-14,21H,5-10,15-17H2,1-4H3
InChIKeyADXQGQXIDIDEFK-UHFFFAOYSA-N
MW305.51 g/mol
LogP5.31
Rot. Bonds12

About N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine

N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine (PubChem CID 54797456) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine.

Molecular Properties

Compound NameN-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine
PubChem CID54797456
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC NameN-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine
SMILESCCCCCCCNCCOc1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C20H35NO/c1-5-7-8-9-10-15-21-16-17-22-19-13-11-18(12-14-19)20(3,4)6-2/h11-14,21H,5-10,15-17H2,1-4H3
InChIKeyADXQGQXIDIDEFK-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 55.31
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

3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine
CID 29015611
N-[2-(4-ethylphenoxy)ethyl]hexan-1-amine
CID 55195709
5-[4-(2-methylbutan-2-yl)phenoxy]-N-propan-2-ylpentan-1-amine
CID 63498583
N-[2-(4-propylphenoxy)ethyl]pentan-1-amine
CID 63515764
N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093175
N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807015
1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
CID 154085988
N-(furan-2-ylmethyl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine
CID 54797964
4-(4-tert-butylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 62572894
N-butyl-5-(4-methoxyphenoxy)pentan-1-amine
CID 2248889
N-butyl-4-(4-iodophenoxy)butan-1-amine
CID 2247309
N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54807141

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine?
The IUPAC name of N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine (CID 54797456) is N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine.
What is the SMILES notation for N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine?
The canonical SMILES for N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine is CCCCCCCNCCOc1ccc(C(C)(C)CC)cc1.
What is the InChIKey of N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine?
The InChIKey is ADXQGQXIDIDEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO/c1-5-7-8-9-10-15-21-16-17-22-19-13-11-18(12-14-19)20(3,4)6-2/h11-14,21H,5-10,15-17H2,1-4H3.
What are the key properties of N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine?
N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine has a molecular weight of 305.51 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine is sourced from PubChem (CID 54797456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).