N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine

C12H23NO — CID 103074383

IUPACN-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine
SMILESC=C(CNC1CC1)COCCC(C)C
InChIInChI=1S/C12H23NO/c1-10(2)6-7-14-9-11(3)8-13-12-4-5-12/h10,12-13H,3-9H2,1-2H3
InChIKeyBZQCCEYJUNXOQQ-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds8

About N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine

N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine (PubChem CID 103074383) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine
PubChem CID103074383
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine
SMILESC=C(CNC1CC1)COCCC(C)C
InChIInChI=1S/C12H23NO/c1-10(2)6-7-14-9-11(3)8-13-12-4-5-12/h10,12-13H,3-9H2,1-2H3
InChIKeyBZQCCEYJUNXOQQ-UHFFFAOYSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.36
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

N-[2-(4,4,4-trifluorobutoxymethyl)prop-2-enyl]cyclopropanamine
CID 103075040
N-propan-2-yl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine
CID 103075042
N-[2-(3,3,3-trifluoropropoxymethyl)prop-2-enyl]cyclopropanamine
CID 103075054
3-(2-methylprop-2-enoxy)-N-propan-2-ylpropan-1-amine
CID 62342603
3-(2-methylidenebutoxy)-N-propan-2-ylpropan-1-amine
CID 66045505
N-[2-(prop-2-enoxymethyl)prop-2-enyl]cyclopropanamine
CID 103074316
N-propan-2-yl-2-(prop-2-enoxymethyl)prop-2-en-1-amine
CID 103074317
N-[2-(methoxymethyl)prop-2-enyl]cyclopropanamine
CID 103074357
2-(methoxymethyl)-N-propan-2-ylprop-2-en-1-amine
CID 103074358
2-(ethoxymethyl)-N-ethylprop-2-en-1-amine
CID 103074363
N-[2-(ethoxymethyl)prop-2-enyl]cyclopropanamine
CID 103074364
2-(ethoxymethyl)-N-propan-2-ylprop-2-en-1-amine
CID 103074365

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine?
The IUPAC name of N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine (CID 103074383) is N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine?
The canonical SMILES for N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine is C=C(CNC1CC1)COCCC(C)C.
What is the InChIKey of N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine?
The InChIKey is BZQCCEYJUNXOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-10(2)6-7-14-9-11(3)8-13-12-4-5-12/h10,12-13H,3-9H2,1-2H3.
What are the key properties of N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine?
N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxymethyl)prop-2-enyl]cyclopropanamine is sourced from PubChem (CID 103074383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).