N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine

C16H23NO — CID 104663313

IUPACN-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine
SMILESCCCOc1ccccc1/C=C/CCNC1CC1
InChIInChI=1S/C16H23NO/c1-2-13-18-16-9-4-3-7-14(16)8-5-6-12-17-15-10-11-15/h3-5,7-9,15,17H,2,6,10-13H2,1H3/b8-5+
InChIKeyLQYNGFDBVMMJHD-VMPITWQZSA-N
MW245.37 g/mol
LogP3.63
Rot. Bonds8

About N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine

N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine (PubChem CID 104663313) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine
PubChem CID104663313
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine
SMILESCCCOc1ccccc1/C=C/CCNC1CC1
InChIInChI=1S/C16H23NO/c1-2-13-18-16-9-4-3-7-14(16)8-5-6-12-17-15-10-11-15/h3-5,7-9,15,17H,2,6,10-13H2,1H3/b8-5+
InChIKeyLQYNGFDBVMMJHD-VMPITWQZSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-1-enyl]-2-propoxybenzene;methane
CID 159219180
N-[3-(2-propoxyphenoxy)propyl]cyclohexanamine
CID 62573100
N-[3-(2-propoxyphenyl)butyl]cyclopropanamine
CID 113438607
4-(2-ethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 79590816
3-(cyclopropylamino)-1-(2-propoxyphenyl)propan-1-one
CID 116559237
N-[2-(2-ethoxyphenoxy)ethyl]cyclopropanamine;hydrochloride
CID 117068187
N-[2-(2-ethylphenoxy)ethyl]cyclopropanamine
CID 43364345
ethane;1-prop-1-enyl-2-propoxybenzene
CID 91525443
3-(cyclopropylamino)-N-(2-propoxyphenyl)propanamide
CID 54925076
N-[2,2-dimethyl-3-(2-propoxyphenoxy)propyl]cyclopropanamine
CID 79628062
N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine
CID 79590863
N-[2-[(2-propoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066359

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine?
The IUPAC name of N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine (CID 104663313) is N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine?
The canonical SMILES for N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine is CCCOc1ccccc1/C=C/CCNC1CC1.
What is the InChIKey of N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine?
The InChIKey is LQYNGFDBVMMJHD-VMPITWQZSA-N. The full InChI is InChI=1S/C16H23NO/c1-2-13-18-16-9-4-3-7-14(16)8-5-6-12-17-15-10-11-15/h3-5,7-9,15,17H,2,6,10-13H2,1H3/b8-5+.
What are the key properties of N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine?
N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine has a molecular weight of 245.37 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(2-propoxyphenyl)but-3-enyl]cyclopropanamine is sourced from PubChem (CID 104663313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).