4-(aminomethyl)-1-but-3-enylazepan-4-ol

C11H22N2O — CID 142337773

IUPAC4-(aminomethyl)-1-but-3-enylazepan-4-ol
SMILESC=CCCN1CCCC(O)(CN)CC1
InChIInChI=1S/C11H22N2O/c1-2-3-7-13-8-4-5-11(14,10-12)6-9-13/h2,14H,1,3-10,12H2
InChIKeyKIUTWUIHCWAJOG-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.74
Rot. Bonds4

About 4-(aminomethyl)-1-but-3-enylazepan-4-ol

4-(aminomethyl)-1-but-3-enylazepan-4-ol (PubChem CID 142337773) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-(aminomethyl)-1-but-3-enylazepan-4-ol.

Molecular Properties

Compound Name4-(aminomethyl)-1-but-3-enylazepan-4-ol
PubChem CID142337773
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-(aminomethyl)-1-but-3-enylazepan-4-ol
SMILESC=CCCN1CCCC(O)(CN)CC1
InChIInChI=1S/C11H22N2O/c1-2-3-7-13-8-4-5-11(14,10-12)6-9-13/h2,14H,1,3-10,12H2
InChIKeyKIUTWUIHCWAJOG-UHFFFAOYSA-N
XLogP0.74
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Prop-2-enylazepan-4-ol
CID 103982838
1-Methyl-4-prop-2-enylazepan-4-ol
CID 79734396
1-Ethyl-4-prop-2-enylazepan-4-ol
CID 79734397
4-Prop-2-enyl-1-propylazepan-4-ol
CID 79734490
1-Hept-6-enyl-4-methylazepan-4-ol
CID 107408075
4-Methyl-1-pent-4-enylazepan-4-ol
CID 107408278
1-But-3-enyl-4-methylazepan-4-ol
CID 107408372
4-But-3-enyl-1-methylazepan-4-ol
CID 130762732

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-but-3-enylazepan-4-ol?
The IUPAC name of 4-(aminomethyl)-1-but-3-enylazepan-4-ol (CID 142337773) is 4-(aminomethyl)-1-but-3-enylazepan-4-ol.
What is the SMILES notation for 4-(aminomethyl)-1-but-3-enylazepan-4-ol?
The canonical SMILES for 4-(aminomethyl)-1-but-3-enylazepan-4-ol is C=CCCN1CCCC(O)(CN)CC1.
What is the InChIKey of 4-(aminomethyl)-1-but-3-enylazepan-4-ol?
The InChIKey is KIUTWUIHCWAJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-2-3-7-13-8-4-5-11(14,10-12)6-9-13/h2,14H,1,3-10,12H2.
What are the key properties of 4-(aminomethyl)-1-but-3-enylazepan-4-ol?
4-(aminomethyl)-1-but-3-enylazepan-4-ol has a molecular weight of 198.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-but-3-enylazepan-4-ol is sourced from PubChem (CID 142337773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).