N-(2-phenylethyl)prop-2-en-1-amine;hydrate

C11H17NO — CID 174367683

IUPACN-(2-phenylethyl)prop-2-en-1-amine;hydrate
SMILESC=CCNCCc1ccccc1.O
InChIInChI=1S/C11H15N.H2O/c1-2-9-12-10-8-11-6-4-3-5-7-11;/h2-7,12H,1,8-10H2;1H2
InChIKeyRKYKSZMLPBLXQJ-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.18
Rot. Bonds5

About N-(2-phenylethyl)prop-2-en-1-amine;hydrate

N-(2-phenylethyl)prop-2-en-1-amine;hydrate (PubChem CID 174367683) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N-(2-phenylethyl)prop-2-en-1-amine;hydrate.

Molecular Properties

Compound NameN-(2-phenylethyl)prop-2-en-1-amine;hydrate
PubChem CID174367683
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN-(2-phenylethyl)prop-2-en-1-amine;hydrate
SMILESC=CCNCCc1ccccc1.O
InChIInChI=1S/C11H15N.H2O/c1-2-9-12-10-8-11-6-4-3-5-7-11;/h2-7,12H,1,8-10H2;1H2
InChIKeyRKYKSZMLPBLXQJ-UHFFFAOYSA-N
XLogP1.18
TPSA43.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

N-benzylprop-2-en-1-amine;2-phenylethanamine
CID 70268529
2-phenylmethoxy-5-[2-(prop-2-enylamino)ethyl]aniline
CID 82257717
N-(3-phenylpropyl)-3-(prop-2-enylamino)propanamide
CID 70408789
(Z)-3-phenyl-N-(2-phenylethyl)prop-2-en-1-amine
CID 93072278
N-(2-phenylethyl)-N'-prop-2-enyloxamide
CID 2058117
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
methane;N-(2-phenylethyl)formamide
CID 143644399
3-dimethylsilyl-N-(2-phenylethyl)prop-2-en-1-amine
CID 161382675
N-(2-phenylsulfanylethyl)prop-2-en-1-amine
CID 15314258
(Z)-3-ethenyl-N-(2-phenylethyl)pent-3-en-1-amine
CID 137380998
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)prop-2-en-1-amine;hydrate?
The IUPAC name of N-(2-phenylethyl)prop-2-en-1-amine;hydrate (CID 174367683) is N-(2-phenylethyl)prop-2-en-1-amine;hydrate.
What is the SMILES notation for N-(2-phenylethyl)prop-2-en-1-amine;hydrate?
The canonical SMILES for N-(2-phenylethyl)prop-2-en-1-amine;hydrate is C=CCNCCc1ccccc1.O.
What is the InChIKey of N-(2-phenylethyl)prop-2-en-1-amine;hydrate?
The InChIKey is RKYKSZMLPBLXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.H2O/c1-2-9-12-10-8-11-6-4-3-5-7-11;/h2-7,12H,1,8-10H2;1H2.
What are the key properties of N-(2-phenylethyl)prop-2-en-1-amine;hydrate?
N-(2-phenylethyl)prop-2-en-1-amine;hydrate has a molecular weight of 179.26 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)prop-2-en-1-amine;hydrate is sourced from PubChem (CID 174367683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).