4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine

C16H25NO — CID 113364661

IUPAC4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine
SMILESC=CCOCCNC(C)CCc1cccc(C)c1
InChIInChI=1S/C16H25NO/c1-4-11-18-12-10-17-15(3)8-9-16-7-5-6-14(2)13-16/h4-7,13,15,17H,1,8-12H2,2-3H3
InChIKeyLJLFMTIYTGVLIV-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.11
Rot. Bonds9

About 4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine

4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine (PubChem CID 113364661) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine.

Molecular Properties

Compound Name4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine
PubChem CID113364661
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine
SMILESC=CCOCCNC(C)CCc1cccc(C)c1
InChIInChI=1S/C16H25NO/c1-4-11-18-12-10-17-15(3)8-9-16-7-5-6-14(2)13-16/h4-7,13,15,17H,1,8-12H2,2-3H3
InChIKeyLJLFMTIYTGVLIV-UHFFFAOYSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 63827485
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
4-(3-methylphenyl)-N-(2-methylprop-2-enyl)butan-2-amine
CID 114615744
4-(3-methylphenyl)-N-(3-phenylpropyl)butan-2-amine
CID 63420680
N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine
CID 114247868
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
N-[2-(3-methylphenyl)ethyl]but-3-en-2-amine
CID 107906880
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide
CID 61169942
4-(3-methylphenyl)-N-(2-pyrazol-1-ylethyl)butan-2-amine
CID 61459848
4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838
1-methoxy-N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 62536445

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine?
The IUPAC name of 4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine (CID 113364661) is 4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine.
What is the SMILES notation for 4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine?
The canonical SMILES for 4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine is C=CCOCCNC(C)CCc1cccc(C)c1.
What is the InChIKey of 4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine?
The InChIKey is LJLFMTIYTGVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-11-18-12-10-17-15(3)8-9-16-7-5-6-14(2)13-16/h4-7,13,15,17H,1,8-12H2,2-3H3.
What are the key properties of 4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine?
4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine has a molecular weight of 247.38 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine is sourced from PubChem (CID 113364661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).