1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol

C14H13ClN2O — CID 132523290

IUPAC1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol
SMILES[C-]#[N+]c1cccc2c(NCC(O)CCl)cccc12
InChIInChI=1S/C14H13ClN2O/c1-16-13-6-2-5-12-11(13)4-3-7-14(12)17-9-10(18)8-15/h2-7,10,17-18H,8-9H2
InChIKeyKLNVXXOZXKFXPK-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.40
Rot. Bonds4

About 1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol

1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol (PubChem CID 132523290) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol
PubChem CID132523290
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol
SMILES[C-]#[N+]c1cccc2c(NCC(O)CCl)cccc12
InChIInChI=1S/C14H13ClN2O/c1-16-13-6-2-5-12-11(13)4-3-7-14(12)17-9-10(18)8-15/h2-7,10,17-18H,8-9H2
InChIKeyKLNVXXOZXKFXPK-UHFFFAOYSA-N
XLogP3.40
TPSA36.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol
CID 168636995
5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one
CID 168638940
1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol
CID 168640532
1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol
CID 168636860
3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
1-chloro-3-[(7-pyridin-2-ylnaphthalen-1-yl)amino]propan-2-ol
CID 162526925
1-chloro-3-(6,7,8,9-tetrahydrodibenzofuran-4-ylamino)propan-2-ol
CID 168637521
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
1-chloro-3-[2-(2-hydroxyethyl)anilino]propan-2-ol
CID 168636319
1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol
CID 168637327
1-chloro-3-(2-phenylmethoxyanilino)propan-2-ol
CID 168636481
1-chloro-3-[2-(cyclopropylamino)anilino]propan-2-ol
CID 168639689

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol (CID 132523290) is 1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol is [C-]#[N+]c1cccc2c(NCC(O)CCl)cccc12.
What is the InChIKey of 1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol?
The InChIKey is KLNVXXOZXKFXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-16-13-6-2-5-12-11(13)4-3-7-14(12)17-9-10(18)8-15/h2-7,10,17-18H,8-9H2.
What are the key properties of 1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol?
1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol has a molecular weight of 260.72 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(5-isocyanonaphthalen-1-yl)amino]propan-2-ol is sourced from PubChem (CID 132523290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).