CID 171042672

C8H18BrN2O — CID 171042672

IUPAC—
SMILESCN[C@H](CCCCN)C(C)=O.[Br]
InChIInChI=1S/C8H18N2O.Br/c1-7(11)8(10-2)5-3-4-6-9;/h8,10H,3-6,9H2,1-2H3;/t8-;/m1./s1
InChIKeyYTICIMKGKBMRCM-DDWIOCJRSA-N
MW238.15 g/mol
LogP1.14
Rot. Bonds6

About CID 171042672

CID 171042672 (PubChem CID 171042672) has the molecular formula C8H18BrN2O and a molecular weight of 238.15 g/mol.

Molecular Properties

Compound NameCID 171042672
PubChem CID171042672
Molecular FormulaC8H18BrN2O
Molecular Weight238.15 g/mol
Exact Mass237.06
IUPAC Name—
SMILESCN[C@H](CCCCN)C(C)=O.[Br]
InChIInChI=1S/C8H18N2O.Br/c1-7(11)8(10-2)5-3-4-6-9;/h8,10H,3-6,9H2,1-2H3;/t8-;/m1./s1
InChIKeyYTICIMKGKBMRCM-DDWIOCJRSA-N
XLogP1.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.15
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-3-(methylamino)heptan-2-one;ethane
CID 153401274
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
CID 162056062
CID 162056062
5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
7-amino-3-(tert-butylamino)heptan-2-one
CID 89488673
3-(methylamino)nonan-2-one
CID 21024660
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 89335377
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
(2S)-2-acetamido-6-aminohexanamide
CID 7021885

Frequently Asked Questions

What is the IUPAC name of CID 171042672?
The IUPAC name of CID 171042672 (CID 171042672) is not available.
What is the SMILES notation for CID 171042672?
The canonical SMILES for CID 171042672 is CN[C@H](CCCCN)C(C)=O.[Br].
What is the InChIKey of CID 171042672?
The InChIKey is YTICIMKGKBMRCM-DDWIOCJRSA-N. The full InChI is InChI=1S/C8H18N2O.Br/c1-7(11)8(10-2)5-3-4-6-9;/h8,10H,3-6,9H2,1-2H3;/t8-;/m1./s1.
What are the key properties of CID 171042672?
CID 171042672 has a molecular weight of 238.15 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171042672 is sourced from PubChem (CID 171042672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).