N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid

C11H26BN3O — CID 59142687

IUPACN-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid
SMILESCB(O)N[C@H]1CCCN(CCN(C)C)CC1
InChIInChI=1S/C11H26BN3O/c1-12(16)13-11-5-4-7-15(8-6-11)10-9-14(2)3/h11,13,16H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyYXHPVVXSLQMCBP-NSHDSACASA-N
MW227.16 g/mol
LogP0.10
Rot. Bonds5

About N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid

N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid (PubChem CID 59142687) has the molecular formula C11H26BN3O and a molecular weight of 227.16 g/mol. Its IUPAC name is N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid
PubChem CID59142687
Molecular FormulaC11H26BN3O
Molecular Weight227.16 g/mol
Exact Mass227.22
IUPAC NameN-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid
SMILESCB(O)N[C@H]1CCCN(CCN(C)C)CC1
InChIInChI=1S/C11H26BN3O/c1-12(16)13-11-5-4-7-15(8-6-11)10-9-14(2)3/h11,13,16H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyYXHPVVXSLQMCBP-NSHDSACASA-N
XLogP0.10
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid?
The IUPAC name of N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid (CID 59142687) is N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid?
The canonical SMILES for N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid is CB(O)N[C@H]1CCCN(CCN(C)C)CC1.
What is the InChIKey of N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid?
The InChIKey is YXHPVVXSLQMCBP-NSHDSACASA-N. The full InChI is InChI=1S/C11H26BN3O/c1-12(16)13-11-5-4-7-15(8-6-11)10-9-14(2)3/h11,13,16H,4-10H2,1-3H3/t11-/m0/s1.
What are the key properties of N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid?
N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid has a molecular weight of 227.16 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid is sourced from PubChem (CID 59142687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).