N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine

C14H22Cl2N2 — CID 113410442

IUPACN'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine
SMILESCC(C)(C)NCCCNCc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H22Cl2N2/c1-14(2,3)18-8-4-7-17-10-11-9-12(15)5-6-13(11)16/h5-6,9,17-18H,4,7-8,10H2,1-3H3
InChIKeyPHTFUKNYPQOVLG-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.86
Rot. Bonds6

About N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine

N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine (PubChem CID 113410442) has the molecular formula C14H22Cl2N2 and a molecular weight of 289.25 g/mol. Its IUPAC name is N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine
PubChem CID113410442
Molecular FormulaC14H22Cl2N2
Molecular Weight289.25 g/mol
Exact Mass288.12
IUPAC NameN'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine
SMILESCC(C)(C)NCCCNCc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H22Cl2N2/c1-14(2,3)18-8-4-7-17-10-11-9-12(15)5-6-13(11)16/h5-6,9,17-18H,4,7-8,10H2,1-3H3
InChIKeyPHTFUKNYPQOVLG-UHFFFAOYSA-N
XLogP3.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115762676
N-[(2,5-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 65316170
N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine
CID 103845120
N-[(2,5-dichlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 103844872
N-tert-butyl-5-(2,4-dichlorophenyl)pentan-1-amine
CID 65305971
3-(cyclopropylmethoxy)-N-[(2,5-dichlorophenyl)methyl]propan-1-amine
CID 103844888
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
N-[(2,5-dichlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 65316209
2-[(2,5-dichlorophenyl)methylamino]-2-methylbutan-1-ol
CID 65317553
N-[(2,5-dichlorophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616826
N-[(2,4-dichlorophenyl)methyl]octadecan-1-amine
CID 20562206

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine (CID 113410442) is N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine is CC(C)(C)NCCCNCc1cc(Cl)ccc1Cl.
What is the InChIKey of N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine?
The InChIKey is PHTFUKNYPQOVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N2/c1-14(2,3)18-8-4-7-17-10-11-9-12(15)5-6-13(11)16/h5-6,9,17-18H,4,7-8,10H2,1-3H3.
What are the key properties of N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine?
N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine has a molecular weight of 289.25 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 113410442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).