N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine

C12H15NO — CID 142244740

IUPACN-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine
SMILESC=N/C(C)=C(/C)OCc1ccccc1
InChIInChI=1S/C12H15NO/c1-10(13-3)11(2)14-9-12-7-5-4-6-8-12/h4-8H,3,9H2,1-2H3/b11-10-
InChIKeyMDCJWQMEFGMSOE-KHPPLWFESA-N
MW189.26 g/mol
LogP3.16
Rot. Bonds4

About N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine

N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine (PubChem CID 142244740) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine.

Molecular Properties

Compound NameN-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine
PubChem CID142244740
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC NameN-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine
SMILESC=N/C(C)=C(/C)OCc1ccccc1
InChIInChI=1S/C12H15NO/c1-10(13-3)11(2)14-9-12-7-5-4-6-8-12/h4-8H,3,9H2,1-2H3/b11-10-
InChIKeyMDCJWQMEFGMSOE-KHPPLWFESA-N
XLogP3.16
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
benzyl acetate
CID 8785
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;formonitrile
CID 175329925
O-benzyl ethanethioate;hydrochloride
CID 140957923
benzyl acetate;carbon monoxide;chromium
CID 11196913
benzyl 4-(methylideneamino)-4-oxobutanoate
CID 145216142
4-methylpenta-1,3-dien-2-yloxymethylbenzene
CID 143601127
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl acetate;benzyl benzoate
CID 158805672
benzyl acetate;dodecane
CID 138609592

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine?
The IUPAC name of N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine (CID 142244740) is N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine.
What is the SMILES notation for N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine?
The canonical SMILES for N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine is C=N/C(C)=C(/C)OCc1ccccc1.
What is the InChIKey of N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine?
The InChIKey is MDCJWQMEFGMSOE-KHPPLWFESA-N. The full InChI is InChI=1S/C12H15NO/c1-10(13-3)11(2)14-9-12-7-5-4-6-8-12/h4-8H,3,9H2,1-2H3/b11-10-.
What are the key properties of N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine?
N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine has a molecular weight of 189.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine is sourced from PubChem (CID 142244740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).