4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol

C12H24N2O2 — CID 106254767

IUPAC4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
SMILESCOCCC(C)(O)CNC1=NCCCCC1
InChIInChI=1S/C12H24N2O2/c1-12(15,7-9-16-2)10-14-11-6-4-3-5-8-13-11/h15H,3-10H2,1-2H3,(H,13,14)
InChIKeyWMLHMQRADDJWRY-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.34
Rot. Bonds5

About 4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol

4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol (PubChem CID 106254767) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol.

Molecular Properties

Compound Name4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
PubChem CID106254767
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
SMILESCOCCC(C)(O)CNC1=NCCCCC1
InChIInChI=1S/C12H24N2O2/c1-12(15,7-9-16-2)10-14-11-6-4-3-5-8-13-11/h15H,3-10H2,1-2H3,(H,13,14)
InChIKeyWMLHMQRADDJWRY-UHFFFAOYSA-N
XLogP1.34
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol
CID 79503343
2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol
CID 79503350
2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
CID 79503439
3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol
CID 79503624
3-methyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
CID 79504375
2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol
CID 79504567
4-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]oxan-4-ol
CID 81130115
4-[(2,3,4,5-Tetrahydropyridin-6-ylamino)methyl]oxan-4-ol
CID 81130703
4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxan-4-ol
CID 81131051
N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 104760890
3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol
CID 106100596
2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol
CID 106101059

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
The IUPAC name of 4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol (CID 106254767) is 4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol.
What is the SMILES notation for 4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
The canonical SMILES for 4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol is COCCC(C)(O)CNC1=NCCCCC1.
What is the InChIKey of 4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
The InChIKey is WMLHMQRADDJWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-12(15,7-9-16-2)10-14-11-6-4-3-5-8-13-11/h15H,3-10H2,1-2H3,(H,13,14).
What are the key properties of 4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol has a molecular weight of 228.34 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol is sourced from PubChem (CID 106254767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).