N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine

C13H17ClFN5 — CID 107049054

IUPACN-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1nnn(C)n1)c1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFN5/c1-3-6-16-12(8-13-17-19-20(2)18-13)10-5-4-9(15)7-11(10)14/h4-5,7,12,16H,3,6,8H2,1-2H3
InChIKeySDUFHAPUDSPRDA-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.29
Rot. Bonds6

About N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine

N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine (PubChem CID 107049054) has the molecular formula C13H17ClFN5 and a molecular weight of 297.77 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
PubChem CID107049054
Molecular FormulaC13H17ClFN5
Molecular Weight297.77 g/mol
Exact Mass297.12
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1nnn(C)n1)c1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFN5/c1-3-6-16-12(8-13-17-19-20(2)18-13)10-5-4-9(15)7-11(10)14/h4-5,7,12,16H,3,6,8H2,1-2H3
InChIKeySDUFHAPUDSPRDA-UHFFFAOYSA-N
XLogP2.29
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyl-2H-tetrazol-2-yl)propan-1-amine
CID 44539967
3-(2-chlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine
CID 44539861
3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine
CID 44539968
(3R)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine
CID 44541076
5-(2-Chlorophenyl)-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]tetrazole
CID 155557142
(1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine
CID 97333681
3-(3,4-difluorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine
CID 49834195
N-methyl-3-(5-methyltetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine
CID 49834196
3-(2,5-difluorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine
CID 59614699
5-[(2-Chloro-6-fluorophenyl)methyl]-2-propan-2-yltetrazole
CID 143805437
N'-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-N-methylethane-1,2-diamine
CID 156110788
N'-[(2-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]ethane-1,2-diamine
CID 156110980

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine (CID 107049054) is N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine is CCCNC(Cc1nnn(C)n1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
The InChIKey is SDUFHAPUDSPRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN5/c1-3-6-16-12(8-13-17-19-20(2)18-13)10-5-4-9(15)7-11(10)14/h4-5,7,12,16H,3,6,8H2,1-2H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine has a molecular weight of 297.77 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107049054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).