4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine

C18H27NO3 — CID 119164824

IUPAC4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine
SMILESCC(CCc1ccc2c(c1)OCO2)NCCCOCC1CC1
InChIInChI=1S/C18H27NO3/c1-14(19-9-2-10-20-12-16-5-6-16)3-4-15-7-8-17-18(11-15)22-13-21-17/h7-8,11,14,16,19H,2-6,9-10,12-13H2,1H3
InChIKeyCKZFGQORWUOMJJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.14
Rot. Bonds10

About 4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine

4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine (PubChem CID 119164824) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine
PubChem CID119164824
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine
SMILESCC(CCc1ccc2c(c1)OCO2)NCCCOCC1CC1
InChIInChI=1S/C18H27NO3/c1-14(19-9-2-10-20-12-16-5-6-16)3-4-15-7-8-17-18(11-15)22-13-21-17/h7-8,11,14,16,19H,2-6,9-10,12-13H2,1H3
InChIKeyCKZFGQORWUOMJJ-UHFFFAOYSA-N
XLogP3.14
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine
CID 103903591
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
CID 60926380
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine
CID 106395340
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine
CID 115714684
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
CID 115721747
4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 61348667

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine (CID 119164824) is 4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine is CC(CCc1ccc2c(c1)OCO2)NCCCOCC1CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine?
The InChIKey is CKZFGQORWUOMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14(19-9-2-10-20-12-16-5-6-16)3-4-15-7-8-17-18(11-15)22-13-21-17/h7-8,11,14,16,19H,2-6,9-10,12-13H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine?
4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine has a molecular weight of 305.42 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine is sourced from PubChem (CID 119164824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).