(2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine

C18H29NO3 — CID 2181758

IUPAC(2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine
SMILESC=CCc1cc(OC)ccc1OCCOCCN[C@@H](C)CC
InChIInChI=1S/C18H29NO3/c1-5-7-16-14-17(20-4)8-9-18(16)22-13-12-21-11-10-19-15(3)6-2/h5,8-9,14-15,19H,1,6-7,10-13H2,2-4H3/t15-/m0/s1
InChIKeyCKPMLXUKTSZWTF-HNNXBMFYSA-N
MW307.43 g/mol
LogP3.21
Rot. Bonds12

About (2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine

(2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine (PubChem CID 2181758) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine
PubChem CID2181758
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine
SMILESC=CCc1cc(OC)ccc1OCCOCCN[C@@H](C)CC
InChIInChI=1S/C18H29NO3/c1-5-7-16-14-17(20-4)8-9-18(16)22-13-12-21-11-10-19-15(3)6-2/h5,8-9,14-15,19H,1,6-7,10-13H2,2-4H3/t15-/m0/s1
InChIKeyCKPMLXUKTSZWTF-HNNXBMFYSA-N
XLogP3.21
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-prop-2-enylphenoxy)ethyl]butan-2-amine
CID 2934658
N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine
CID 2182521
N-[(2R)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine
CID 2182519
N-[2-[2-(2-methoxy-4-prop-1-enylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2936136
(2S)-N-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2184444
(2R)-N-[2-(2-phenoxyethoxy)ethyl]butan-2-amine
CID 2299919
N-[(2,5-dimethoxyphenyl)methyl]butan-2-amine
CID 43177332
N-[2-[2-(4-methoxyphenoxy)ethoxy]ethyl]propan-2-amine
CID 2280828
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]butan-2-amine
CID 2935622
N-[[5-methoxy-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 61483691
2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene
CID 43457293
1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium
CID 2296721

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine?
The IUPAC name of (2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine (CID 2181758) is (2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine?
The canonical SMILES for (2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine is C=CCc1cc(OC)ccc1OCCOCCN[C@@H](C)CC.
What is the InChIKey of (2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine?
The InChIKey is CKPMLXUKTSZWTF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-5-7-16-14-17(20-4)8-9-18(16)22-13-12-21-11-10-19-15(3)6-2/h5,8-9,14-15,19H,1,6-7,10-13H2,2-4H3/t15-/m0/s1.
What are the key properties of (2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine?
(2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine has a molecular weight of 307.43 g/mol, XLogP of 3.21, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine is sourced from PubChem (CID 2181758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).