CID 140770939

C16H24BCl2N2O2 — CID 140770939

IUPAC—
SMILESCc1ccc(N(CCCl)CCCl)cc1C[C@@H](CCO)N[B]C=O
InChIInChI=1S/C16H24BCl2N2O2/c1-13-2-3-16(21(7-5-18)8-6-19)11-14(13)10-15(4-9-22)20-17-12-23/h2-3,11-12,15,20,22H,4-10H2,1H3/t15-/m1/s1
InChIKeyATJDITUDNUHQFK-OAHLLOKOSA-N
MW358.10 g/mol
LogP1.97
Rot. Bonds12

About CID 140770939

CID 140770939 (PubChem CID 140770939) has the molecular formula C16H24BCl2N2O2 and a molecular weight of 358.10 g/mol.

Molecular Properties

Compound NameCID 140770939
PubChem CID140770939
Molecular FormulaC16H24BCl2N2O2
Molecular Weight358.10 g/mol
Exact Mass357.13
IUPAC Name—
SMILESCc1ccc(N(CCCl)CCCl)cc1C[C@@H](CCO)N[B]C=O
InChIInChI=1S/C16H24BCl2N2O2/c1-13-2-3-16(21(7-5-18)8-6-19)11-14(13)10-15(4-9-22)20-17-12-23/h2-3,11-12,15,20,22H,4-10H2,1H3/t15-/m1/s1
InChIKeyATJDITUDNUHQFK-OAHLLOKOSA-N
XLogP1.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.10
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 140770860
CID 140770860
CID 160953242
CID 160953242
CID 140770784
CID 140770784
tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
CID 170364791
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770917
5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 175096996
3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline
CID 123209407
2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 118276623
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid
CID 126510912
(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511011
(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid
CID 126510911

Frequently Asked Questions

What is the IUPAC name of CID 140770939?
The IUPAC name of CID 140770939 (CID 140770939) is not available.
What is the SMILES notation for CID 140770939?
The canonical SMILES for CID 140770939 is Cc1ccc(N(CCCl)CCCl)cc1C[C@@H](CCO)N[B]C=O.
What is the InChIKey of CID 140770939?
The InChIKey is ATJDITUDNUHQFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24BCl2N2O2/c1-13-2-3-16(21(7-5-18)8-6-19)11-14(13)10-15(4-9-22)20-17-12-23/h2-3,11-12,15,20,22H,4-10H2,1H3/t15-/m1/s1.
What are the key properties of CID 140770939?
CID 140770939 has a molecular weight of 358.10 g/mol, XLogP of 1.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140770939 is sourced from PubChem (CID 140770939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).