N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine

C23H29Cl2N — CID 59058089

IUPACN-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1ccc(CC2CCc3c(ccc(Cl)c3Cl)C2)cc1
InChIInChI=1S/C23H29Cl2N/c1-15(2)16(3)26-14-18-6-4-17(5-7-18)12-19-8-10-21-20(13-19)9-11-22(24)23(21)25/h4-7,9,11,15-16,19,26H,8,10,12-14H2,1-3H3
InChIKeyLNMTXQKCXXFPOZ-UHFFFAOYSA-N
MW390.40 g/mol
LogP6.48
Rot. Bonds6

About N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine

N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine (PubChem CID 59058089) has the molecular formula C23H29Cl2N and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine
PubChem CID59058089
Molecular FormulaC23H29Cl2N
Molecular Weight390.40 g/mol
Exact Mass389.17
IUPAC NameN-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1ccc(CC2CCc3c(ccc(Cl)c3Cl)C2)cc1
InChIInChI=1S/C23H29Cl2N/c1-15(2)16(3)26-14-18-6-4-17(5-7-18)12-19-8-10-21-20(13-19)9-11-22(24)23(21)25/h4-7,9,11,15-16,19,26H,8,10,12-14H2,1-3H3
InChIKeyLNMTXQKCXXFPOZ-UHFFFAOYSA-N
XLogP6.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine?
The IUPAC name of N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine (CID 59058089) is N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine is CC(C)C(C)NCc1ccc(CC2CCc3c(ccc(Cl)c3Cl)C2)cc1.
What is the InChIKey of N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine?
The InChIKey is LNMTXQKCXXFPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N/c1-15(2)16(3)26-14-18-6-4-17(5-7-18)12-19-8-10-21-20(13-19)9-11-22(24)23(21)25/h4-7,9,11,15-16,19,26H,8,10,12-14H2,1-3H3.
What are the key properties of N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine?
N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine has a molecular weight of 390.40 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5,6-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]phenyl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 59058089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).