N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine

C16H22ClNO — CID 104805501

IUPACN-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCC#CCCOc1c(Cl)cccc1CNC(C)(C)C
InChIInChI=1S/C16H22ClNO/c1-5-6-7-11-19-15-13(9-8-10-14(15)17)12-18-16(2,3)4/h8-10,18H,7,11-12H2,1-4H3
InChIKeyDRVKCWDUIIGEOE-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.02
Rot. Bonds5

About N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine

N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 104805501) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID104805501
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCC#CCCOc1c(Cl)cccc1CNC(C)(C)C
InChIInChI=1S/C16H22ClNO/c1-5-6-7-11-19-15-13(9-8-10-14(15)17)12-18-16(2,3)4/h8-10,18H,7,11-12H2,1-4H3
InChIKeyDRVKCWDUIIGEOE-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 104647181
N-[(3-chloro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 112610454
3-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]-N-methylpropanamide
CID 115954742
1-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]propan-2-ol
CID 112610429
2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile
CID 112610459
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 112610592
N-[(2,3-dichlorophenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17293607
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
CID 104805339
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine
CID 112609473
N-[[3-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115954724
N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 112610511
N-[[3-chloro-2-(oxolan-2-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115954695

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine (CID 104805501) is N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine is CC#CCCOc1c(Cl)cccc1CNC(C)(C)C.
What is the InChIKey of N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is DRVKCWDUIIGEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-5-6-7-11-19-15-13(9-8-10-14(15)17)12-18-16(2,3)4/h8-10,18H,7,11-12H2,1-4H3.
What are the key properties of N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 279.81 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 104805501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).