2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide

C16H26N2O2 — CID 43401602

IUPAC2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide
SMILESCCCCCC(C)NCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C16H26N2O2/c1-3-4-5-6-13(2)18-11-14-7-9-15(10-8-14)20-12-16(17)19/h7-10,13,18H,3-6,11-12H2,1-2H3,(H2,17,19)
InChIKeyMWSFZWCHBJVCFL-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.61
Rot. Bonds10

About 2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide

2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide (PubChem CID 43401602) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide
PubChem CID43401602
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide
SMILESCCCCCC(C)NCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C16H26N2O2/c1-3-4-5-6-13(2)18-11-14-7-9-15(10-8-14)20-12-16(17)19/h7-10,13,18H,3-6,11-12H2,1-2H3,(H2,17,19)
InChIKeyMWSFZWCHBJVCFL-UHFFFAOYSA-N
XLogP2.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(octan-4-ylamino)methyl]phenoxy]acetamide
CID 103729306
N-[(4-ethoxyphenyl)methyl]octan-2-amine
CID 43220759
(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide
CID 39756608
N-[(4-ethoxyphenyl)methyl]hexan-2-amine
CID 62197866
2-[4-[(1-hydroxypentan-3-ylamino)methyl]phenoxy]acetamide
CID 115644676
2-(4-nonylphenoxy)acetamide
CID 54388059
methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate
CID 43723511
(2R)-2-[(4-pentoxyphenyl)methylamino]propanamide
CID 93037212
4-[(heptan-2-ylamino)methyl]aniline
CID 61465619
N-[4-[(heptan-2-ylamino)methyl]phenyl]acetamide
CID 43399864
2-(4-butoxyphenoxy)acetamide
CID 22974475
N-[(4-methoxyphenyl)methyl]hexan-2-amine
CID 43760039

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide (CID 43401602) is 2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide is CCCCCC(C)NCc1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide?
The InChIKey is MWSFZWCHBJVCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-4-5-6-13(2)18-11-14-7-9-15(10-8-14)20-12-16(17)19/h7-10,13,18H,3-6,11-12H2,1-2H3,(H2,17,19).
What are the key properties of 2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide?
2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide has a molecular weight of 278.40 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 43401602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).