N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine

C22H27NO2 — CID 175523569

IUPACN-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine
SMILESCOC(OC)C(C=Cc1ccccc1)N(Cc1ccccc1)C1CC1
InChIInChI=1S/C22H27NO2/c1-24-22(25-2)21(16-13-18-9-5-3-6-10-18)23(20-14-15-20)17-19-11-7-4-8-12-19/h3-13,16,20-22H,14-15,17H2,1-2H3
InChIKeyUNMNIKPBWWZOLC-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.35
Rot. Bonds9

About N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine

N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine (PubChem CID 175523569) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine.

Molecular Properties

Compound NameN-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine
PubChem CID175523569
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC NameN-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine
SMILESCOC(OC)C(C=Cc1ccccc1)N(Cc1ccccc1)C1CC1
InChIInChI=1S/C22H27NO2/c1-24-22(25-2)21(16-13-18-9-5-3-6-10-18)23(20-14-15-20)17-19-11-7-4-8-12-19/h3-13,16,20-22H,14-15,17H2,1-2H3
InChIKeyUNMNIKPBWWZOLC-UHFFFAOYSA-N
XLogP4.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine
CID 175523570
(2S)-2-[benzyl(cyclopropyl)amino]-3-methylbutan-1-ol
CID 118917713
2-[benzyl(cyclopropyl)amino]propanoic acid
CID 119134457
(E,3R,4S)-5,5-dimethoxy-4-methyl-1-phenylpent-1-en-3-ol
CID 102022397
3-N-benzyl-3-N-cyclopropylbutane-1,3-diamine
CID 60914508
(E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol
CID 102427916
[(Z,3S,4R)-4-methoxy-3-methylpent-1-enyl]benzene
CID 102252703
3-methoxypent-1-enylbenzene
CID 71364960
(3-bromo-3-methoxyprop-1-enyl)benzene
CID 118936577
N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine
CID 11581796
[(E)-1-methoxy-3-phenylprop-2-enyl]benzene
CID 10353588
4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 69486002

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine?
The IUPAC name of N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine (CID 175523569) is N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine.
What is the SMILES notation for N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine?
The canonical SMILES for N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine is COC(OC)C(C=Cc1ccccc1)N(Cc1ccccc1)C1CC1.
What is the InChIKey of N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine?
The InChIKey is UNMNIKPBWWZOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-24-22(25-2)21(16-13-18-9-5-3-6-10-18)23(20-14-15-20)17-19-11-7-4-8-12-19/h3-13,16,20-22H,14-15,17H2,1-2H3.
What are the key properties of N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine?
N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine has a molecular weight of 337.46 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine is sourced from PubChem (CID 175523569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).