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

C12H25N3O — CID 106147588

IUPAC1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol
SMILESCN(C)CC(C)(O)CNC1=NCCCCC1
InChIInChI=1S/C12H25N3O/c1-12(16,10-15(2)3)9-14-11-7-5-4-6-8-13-11/h16H,4-10H2,1-3H3,(H,13,14)
InChIKeyPTQMLNLWEFSAKX-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.86
Rot. Bonds4

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

1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol (PubChem CID 106147588) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol
PubChem CID106147588
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol
SMILESCN(C)CC(C)(O)CNC1=NCCCCC1
InChIInChI=1S/C12H25N3O/c1-12(16,10-15(2)3)9-14-11-7-5-4-6-8-13-11/h16H,4-10H2,1-3H3,(H,13,14)
InChIKeyPTQMLNLWEFSAKX-UHFFFAOYSA-N
XLogP0.86
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3,4,5-tetrahydropyridin-6-ylamino)propan-2-ol
CID 79508119
N',N'-dimethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)ethane-1,2-diamine
CID 79508863
2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
CID 106189917
N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79507704
1-(3,4-dihydro-2H-pyrrol-5-ylamino)propan-2-ol
CID 79508010
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride
CID 171336518
3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol
CID 79503151
1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106149395
ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride
CID 45135550
N-(iodomethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 135291577
5-(3,4-dihydro-2H-pyrrol-5-ylamino)-4,4-dimethylpentan-1-ol
CID 106147104
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]cyclooctanecarboxamide
CID 103840050

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol?
The IUPAC name of 1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol (CID 106147588) is 1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol is CN(C)CC(C)(O)CNC1=NCCCCC1.
What is the InChIKey of 1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol?
The InChIKey is PTQMLNLWEFSAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-12(16,10-15(2)3)9-14-11-7-5-4-6-8-13-11/h16H,4-10H2,1-3H3,(H,13,14).
What are the key properties of 1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol?
1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol has a molecular weight of 227.35 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-ol is sourced from PubChem (CID 106147588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).