(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

C9H19N3O — CID 28745499

IUPAC(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESC[C@H](N)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C9H19N3O/c1-8(10)9(13)12-5-3-4-11(2)6-7-12/h8H,3-7,10H2,1-2H3/t8-/m0/s1
InChIKeyRJZKUNQHYCIFCL-QMMMGPOBSA-N
MW185.27 g/mol
LogP-0.50
Rot. Bonds1

About (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 28745499) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID28745499
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESC[C@H](N)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C9H19N3O/c1-8(10)9(13)12-5-3-4-11(2)6-7-12/h8H,3-7,10H2,1-2H3/t8-/m0/s1
InChIKeyRJZKUNQHYCIFCL-QMMMGPOBSA-N
XLogP-0.50
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 156637210
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 122361126
2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484454
(2S)-2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484456
(2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 28745495
3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one
CID 107021855
2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 43209354
2-amino-1-(4-ethyl-1,4-diazepan-1-yl)propan-1-one
CID 83635043
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one
CID 93315574
2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3485569
N'-hydroxy-3-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)butanimidamide
CID 76926516
ethane;1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 142979179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (CID 28745499) is (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is C[C@H](N)C(=O)N1CCCN(C)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is RJZKUNQHYCIFCL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19N3O/c1-8(10)9(13)12-5-3-4-11(2)6-7-12/h8H,3-7,10H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 185.27 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 28745499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).