N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline

C16H16INO — CID 104768255

IUPACN-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline
SMILESIc1cccc(NCC2CCOc3ccccc32)c1
InChIInChI=1S/C16H16INO/c17-13-4-3-5-14(10-13)18-11-12-8-9-19-16-7-2-1-6-15(12)16/h1-7,10,12,18H,8-9,11H2
InChIKeyGVUJIABJUPNLBF-UHFFFAOYSA-N
MW365.21 g/mol
LogP4.27
Rot. Bonds3

About N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline (PubChem CID 104768255) has the molecular formula C16H16INO and a molecular weight of 365.21 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline
PubChem CID104768255
Molecular FormulaC16H16INO
Molecular Weight365.21 g/mol
Exact Mass365.03
IUPAC NameN-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline
SMILESIc1cccc(NCC2CCOc3ccccc32)c1
InChIInChI=1S/C16H16INO/c17-13-4-3-5-14(10-13)18-11-12-8-9-19-16-7-2-1-6-15(12)16/h1-7,10,12,18H,8-9,11H2
InChIKeyGVUJIABJUPNLBF-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-fluoroaniline
CID 115756557
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-propan-2-ylaniline
CID 104768252
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-(methoxymethyl)aniline
CID 115756563
4-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)aniline
CID 104768223
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine;hydrochloride
CID 165145525
(4R)-4-(iodomethyl)-3,4-dihydro-2H-chromene
CID 92908096
1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dimethylhydrazine
CID 104768421
N-[[(4S)-7-phenyl-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine
CID 129186352
2-bromo-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-fluoroaniline
CID 107635746
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline (CID 104768255) is N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline is Ic1cccc(NCC2CCOc3ccccc32)c1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline?
The InChIKey is GVUJIABJUPNLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO/c17-13-4-3-5-14(10-13)18-11-12-8-9-19-16-7-2-1-6-15(12)16/h1-7,10,12,18H,8-9,11H2.
What are the key properties of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline?
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline has a molecular weight of 365.21 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline is sourced from PubChem (CID 104768255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).