N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine

C17H23Cl2N — CID 115851206

IUPACN-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Cl)c1Cl)C1C2CCCCC21
InChIInChI=1S/C17H23Cl2N/c1-2-10-20-17(13-8-5-9-14(18)16(13)19)15-11-6-3-4-7-12(11)15/h5,8-9,11-12,15,17,20H,2-4,6-7,10H2,1H3
InChIKeyYHQSCUNXTDINET-UHFFFAOYSA-N
MW312.28 g/mol
LogP5.47
Rot. Bonds5

About N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine

N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine (PubChem CID 115851206) has the molecular formula C17H23Cl2N and a molecular weight of 312.28 g/mol. Its IUPAC name is N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine
PubChem CID115851206
Molecular FormulaC17H23Cl2N
Molecular Weight312.28 g/mol
Exact Mass311.12
IUPAC NameN-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Cl)c1Cl)C1C2CCCCC21
InChIInChI=1S/C17H23Cl2N/c1-2-10-20-17(13-8-5-9-14(18)16(13)19)15-11-6-3-4-7-12(11)15/h5,8-9,11-12,15,17,20H,2-4,6-7,10H2,1H3
InChIKeyYHQSCUNXTDINET-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.28
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2,3-dichlorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 115851413
N-[(2,3-dichlorophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 65330313
N-[6-bicyclo[3.1.0]hexanyl-(2-methoxyphenyl)methyl]propan-1-amine
CID 115792664
N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 105399168
N-[cyclobutyl-(2,3-dichlorophenyl)methyl]ethanamine
CID 64986692
N-[(2-chlorophenyl)-cyclopropylmethyl]propan-1-amine
CID 61030394
1-(2,3-dichlorophenyl)-N-propylpropan-1-amine
CID 62790875
N-[7-bicyclo[4.1.0]heptanyl-(3-fluorophenyl)methyl]propan-1-amine
CID 115791823
N-[6-bicyclo[3.1.0]hexanyl-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107515369
2-(2,3-dichlorophenyl)-2-(propylamino)ethanol
CID 61054379
1-(2,3-dichlorophenyl)-N,2-dipropylpentan-1-amine
CID 115851225
N-[1-(2,3-dichlorophenyl)-2-(1,3-dioxolan-2-yl)ethyl]propan-1-amine
CID 103546661

Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine (CID 115851206) is N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine is CCCNC(c1cccc(Cl)c1Cl)C1C2CCCCC21.
What is the InChIKey of N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine?
The InChIKey is YHQSCUNXTDINET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N/c1-2-10-20-17(13-8-5-9-14(18)16(13)19)15-11-6-3-4-7-12(11)15/h5,8-9,11-12,15,17,20H,2-4,6-7,10H2,1H3.
What are the key properties of N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine?
N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine has a molecular weight of 312.28 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 115851206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).