1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine

C14H22ClFN2 — CID 107987670

IUPAC1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine
SMILESCC(CNC(C)(C)C)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H22ClFN2/c1-10(8-18-14(2,3)4)17-9-11-5-6-12(15)13(16)7-11/h5-7,10,17-18H,8-9H2,1-4H3
InChIKeyZRWOHKZVXCCMHM-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.35
Rot. Bonds5

About 1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine

1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine (PubChem CID 107987670) has the molecular formula C14H22ClFN2 and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine
PubChem CID107987670
Molecular FormulaC14H22ClFN2
Molecular Weight272.80 g/mol
Exact Mass272.15
IUPAC Name1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine
SMILESCC(CNC(C)(C)C)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H22ClFN2/c1-10(8-18-14(2,3)4)17-9-11-5-6-12(15)13(16)7-11/h5-7,10,17-18H,8-9H2,1-4H3
InChIKeyZRWOHKZVXCCMHM-UHFFFAOYSA-N
XLogP3.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine
CID 107887543
N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine
CID 115633062
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 63420735
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-phenylethanamine
CID 78950457
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81357069
(1R)-1-(4-bromophenyl)-N-[(4-chloro-3-fluorophenyl)methyl]ethanamine
CID 78921742
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353720
N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine
CID 115621691
5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 111448821
2-[(4-chloro-3-fluorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 113406683
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
1-N-tert-butyl-2-N-[(3-methoxyphenyl)methyl]propane-1,2-diamine
CID 113407506

Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine?
The IUPAC name of 1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine (CID 107987670) is 1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine?
The canonical SMILES for 1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine is CC(CNC(C)(C)C)NCc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine?
The InChIKey is ZRWOHKZVXCCMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2/c1-10(8-18-14(2,3)4)17-9-11-5-6-12(15)13(16)7-11/h5-7,10,17-18H,8-9H2,1-4H3.
What are the key properties of 1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine?
1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine has a molecular weight of 272.80 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 107987670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).