(3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine

C18H29NO2 — CID 129411882

IUPAC(3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine
SMILESCCCCN(CCCC)[C@@H]1COc2c(cccc2OC)C1
InChIInChI=1S/C18H29NO2/c1-4-6-11-19(12-7-5-2)16-13-15-9-8-10-17(20-3)18(15)21-14-16/h8-10,16H,4-7,11-14H2,1-3H3/t16-/m0/s1
InChIKeyPRFNVLBAZHQQIZ-INIZCTEOSA-N
MW291.44 g/mol
LogP3.90
Rot. Bonds8

About (3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine

(3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine (PubChem CID 129411882) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound Name(3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine
PubChem CID129411882
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine
SMILESCCCCN(CCCC)[C@@H]1COc2c(cccc2OC)C1
InChIInChI=1S/C18H29NO2/c1-4-6-11-19(12-7-5-2)16-13-15-9-8-10-17(20-3)18(15)21-14-16/h8-10,16H,4-7,11-14H2,1-3H3/t16-/m0/s1
InChIKeyPRFNVLBAZHQQIZ-INIZCTEOSA-N
XLogP3.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-8-(4-methoxyphenyl)-N,N-dipropyl-3,4-dihydro-2H-chromen-3-amine
CID 11151958
(3S)-3-N,3-N-dipropyl-3,4-dihydro-2H-chromene-3,8-diamine
CID 129384642
ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate
CID 30921029
4-[butyl(methyl)amino]-8-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 82188692
N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide
CID 97206863
3-[butyl(methyl)amino]-8-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 82187052
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]ethanesulfonamide
CID 93072784
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
N-[4-(4H-1,3-benzodioxin-8-yloxy)butyl]-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 23373775
5-methoxy-N-pentyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;oxalic acid
CID 90668689
[3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate
CID 19592134
2-[5-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]pentyl]isoindole-1,3-dione
CID 139959563

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of (3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine (CID 129411882) is (3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for (3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for (3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine is CCCCN(CCCC)[C@@H]1COc2c(cccc2OC)C1.
What is the InChIKey of (3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is PRFNVLBAZHQQIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-6-11-19(12-7-5-2)16-13-15-9-8-10-17(20-3)18(15)21-14-16/h8-10,16H,4-7,11-14H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine?
(3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 291.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 129411882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).