2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine

C14H22ClIN2 — CID 103208117

IUPAC2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine
SMILESCC(C)CNCC(C)NCc1ccc(I)c(Cl)c1
InChIInChI=1S/C14H22ClIN2/c1-10(2)7-17-8-11(3)18-9-12-4-5-14(16)13(15)6-12/h4-6,10-11,17-18H,7-9H2,1-3H3
InChIKeyFZDWYTLKRRJNOR-UHFFFAOYSA-N
MW380.70 g/mol
LogP3.67
Rot. Bonds7

About 2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine

2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine (PubChem CID 103208117) has the molecular formula C14H22ClIN2 and a molecular weight of 380.70 g/mol. Its IUPAC name is 2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine
PubChem CID103208117
Molecular FormulaC14H22ClIN2
Molecular Weight380.70 g/mol
Exact Mass380.05
IUPAC Name2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine
SMILESCC(C)CNCC(C)NCc1ccc(I)c(Cl)c1
InChIInChI=1S/C14H22ClIN2/c1-10(2)7-17-8-11(3)18-9-12-4-5-14(16)13(15)6-12/h4-6,10-11,17-18H,7-9H2,1-3H3
InChIKeyFZDWYTLKRRJNOR-UHFFFAOYSA-N
XLogP3.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.70
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 103208125
4-[[1-(2-methylpropylamino)propan-2-ylamino]methyl]-1H-pyridin-2-one
CID 114039685
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
2-N-[(3-chloro-2-methylphenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine
CID 107096703
N-[(3,4-dichlorophenyl)methyl]butan-2-amine;hydrochloride
CID 17293997
1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
CID 107859511
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 81147437
N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211336
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65022730
2-chloro-N-(cyclopropylmethyl)-4-[(2-methylpropylamino)methyl]-N-propan-2-ylaniline
CID 81144148
3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 81143287

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine?
The IUPAC name of 2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine (CID 103208117) is 2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine?
The canonical SMILES for 2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine is CC(C)CNCC(C)NCc1ccc(I)c(Cl)c1.
What is the InChIKey of 2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine?
The InChIKey is FZDWYTLKRRJNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClIN2/c1-10(2)7-17-8-11(3)18-9-12-4-5-14(16)13(15)6-12/h4-6,10-11,17-18H,7-9H2,1-3H3.
What are the key properties of 2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine?
2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine has a molecular weight of 380.70 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine is sourced from PubChem (CID 103208117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).